(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(pyridin-3-ylmethyl)piperidin-3-ol

• ChemBase ID: 653486
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1cnccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C18H20N2O3/c21-16-11-20(10-13-2-1-6-19-9-13)7-5-15(16)14-3-4-17-18(8-14)23-12-22-17/h1-4,6,8-9,15-16,21H,5,7,10-12H2/t15-,16+/m0/s1
• InChIKey: OTBIOKQKNTXKRC-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(pyridin-3-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(pyridin-3-ylmethyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(pyridin-3-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47069
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9841479
• LogD (pH = 7.4): 0.7889736
• Log P: 1.594443
• Molar Refractivity: 86.2808 cm^3
• Polarizability: 33.87009 Å^3
• Polar Surface Area: 54.82 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: 1.0
• LOG S: -0.02
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3