(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-ol

• ChemBase ID: 838447
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-23-17-5-3-2-4-16(17)22-21(23)12-24-9-8-15(18(25)11-24)14-6-7-19-20(10-14)27-13-26-19/h2-7,10,15,18,25H,8-9,11-13H2,1H3/t15-,18+/m0/s1
• InChIKey: GKWVBECINJUHSU-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(1-methyl-1H-benzimidazol-2-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56278
• LogD (pH = 7.4): 2.1241078
• Log P: 2.395216
• Molar Refractivity: 101.5719 cm^3
• Polarizability: 40.848606 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.09
• LOG S: -3.5
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3