(3S,4S)-1-(1H-1,3-benzodiazole-2-carbonyl)-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase ID: 498661
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)C(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N3O3/c1-26-14-6-4-5-13(11-14)15-9-10-23(12-18(15)24)20(25)19-21-16-7-2-3-8-17(16)22-19/h2-8,11,15,18,24H,9-10,12H2,1H3,(H,21,22)/t15-,18+/m0/s1
• InChIKey: VXDDKKYAVWAEPU-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1H-1,3-benzodiazole-2-carbonyl)-4-(3-methoxyphenyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(1H-1,3-benzodiazole-2-carbonyl)-4-(3-methoxyphenyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(1H-benzimidazol-2-ylcarbonyl)-4-(3-methoxyphenyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.784018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.051234
• LogD (pH = 7.4): 2.0362225
• Log P: 2.0516093
• Molar Refractivity: 97.8508 cm^3
• Polarizability: 38.696995 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.53
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3