Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 912768-78-6 | MDL No. : | MFCD08689345 |
Formula : | C18H25NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MNYKXVMLBQMOEE-UHFFFAOYSA-N |
M.W : | 303.40 | Pubchem ID : | 20622729 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.56 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 91.27 |
TPSA : | 46.61 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.8 cm/s |
Log Po/w (iLOGP) : | 3.52 |
Log Po/w (XLOGP3) : | 3.31 |
Log Po/w (WLOGP) : | 3.44 |
Log Po/w (MLOGP) : | 2.58 |
Log Po/w (SILICOS-IT) : | 3.23 |
Consensus Log Po/w : | 3.22 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.68 |
Solubility : | 0.0637 mg/ml ; 0.00021 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.96 |
Solubility : | 0.0329 mg/ml ; 0.000108 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.11 |
Solubility : | 0.0233 mg/ml ; 0.0000769 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.32 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: para-bromotoluene With iodine; magnesium In diethyl ether Heating; Stage #2: 1-tert-butoxycarbonyl-4-cyanopiperidine In diethyl ether Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride In methanol Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: 79 percent / NaHCO3 / 20 h / 20 °C 2.1: Mg; I2 / diethyl ether / Heating 2.2: diethyl ether / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: 86 percent / SOCl2 / 3 h / Heating 2.1: 79 percent / NaHCO3 / 20 h / 20 °C 3.1: Mg; I2 / diethyl ether / Heating 3.2: diethyl ether / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: aq.HCl / methanol / Heating 2: 95 percent / NaBH4 / methanol; H2O / 2 h / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: aq.HCl / methanol / Heating 2.1: 95 percent / NaBH4 / methanol; H2O / 2 h / Heating 3.1: NaH / dimethylsulfoxide / 20 °C 3.2: potassium benzoate / dimethylsulfoxide / 65 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With Quinuclidine; 4,4'-di-tert-butyl-2,2'-bipyridine nickel(II) bromide; [Ir(C6H2F2-C5H3NCF3)2(4,4′-di-tert-butyl-2,2′-dipyridyl)]; potassium carbonate In 1,4-dioxane at 20℃; for 20h; Inert atmosphere; Sealed tube; Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With [1,3-bis(2,4,6-trimethylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene]dichloro(3-chloropyridine)palladium; potassium carbonate In 1,4-dioxane at 80℃; for 15h; |
[ 193217-39-9 ]
tert-Butyl 4-benzoylpiperidine-1-carboxylate
Similarity: 1.00
[ 1017781-53-1 ]
tert-Butyl 4-(3-oxo-3-phenylpropanoyl)piperidine-1-carboxylate
Similarity: 1.00
[ 301232-43-9 ]
1-Boc-4-(3-Oxo-3-phenylpropyl)piperidine
Similarity: 0.98
[ 912769-10-9 ]
tert-Butyl 4-(2-methylbenzoyl)piperidine-1-carboxylate
Similarity: 0.96
[ 193217-39-9 ]
tert-Butyl 4-benzoylpiperidine-1-carboxylate
Similarity: 1.00
[ 1017781-53-1 ]
tert-Butyl 4-(3-oxo-3-phenylpropanoyl)piperidine-1-carboxylate
Similarity: 1.00
[ 301232-43-9 ]
1-Boc-4-(3-Oxo-3-phenylpropyl)piperidine
Similarity: 0.98
[ 912769-10-9 ]
tert-Butyl 4-(2-methylbenzoyl)piperidine-1-carboxylate
Similarity: 0.96
[ 1228079-29-5 ]
tert-Butyl 1-oxo-1,3-dihydrospiro[indene-2,4'-piperidine]-1'-carboxylate
Similarity: 0.94
[ 193217-39-9 ]
tert-Butyl 4-benzoylpiperidine-1-carboxylate
Similarity: 1.00
[ 1017781-53-1 ]
tert-Butyl 4-(3-oxo-3-phenylpropanoyl)piperidine-1-carboxylate
Similarity: 1.00
[ 301232-43-9 ]
1-Boc-4-(3-Oxo-3-phenylpropyl)piperidine
Similarity: 0.98
[ 912769-10-9 ]
tert-Butyl 4-(2-methylbenzoyl)piperidine-1-carboxylate
Similarity: 0.96
[ 1228079-29-5 ]
tert-Butyl 1-oxo-1,3-dihydrospiro[indene-2,4'-piperidine]-1'-carboxylate
Similarity: 0.94
[ 193217-39-9 ]
tert-Butyl 4-benzoylpiperidine-1-carboxylate
Similarity: 1.00
[ 1017781-53-1 ]
tert-Butyl 4-(3-oxo-3-phenylpropanoyl)piperidine-1-carboxylate
Similarity: 1.00
[ 301232-43-9 ]
1-Boc-4-(3-Oxo-3-phenylpropyl)piperidine
Similarity: 0.98
[ 912769-10-9 ]
tert-Butyl 4-(2-methylbenzoyl)piperidine-1-carboxylate
Similarity: 0.96
[ 1228079-29-5 ]
tert-Butyl 1-oxo-1,3-dihydrospiro[indene-2,4'-piperidine]-1'-carboxylate
Similarity: 0.94