(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-benzylpiperidin-3-ol

• ChemBase ID: 830716
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C19H21NO3/c21-17-12-20(11-14-4-2-1-3-5-14)9-8-16(17)15-6-7-18-19(10-15)23-13-22-18/h1-7,10,16-17,21H,8-9,11-13H2/t16-,17+/m0/s1
• InChIKey: QVHBQUJGAKBXKO-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26679498
• LogD (pH = 7.4): 1.4131019
• Log P: 2.8121154
• Molar Refractivity: 88.4377 cm^3
• Polarizability: 34.769726 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -2.6
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3