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

• ChemBase ID: 742410
• Molecular Formular: C19H20ClNO3
• Molecular Mass: 345.82
• Monoisotopic Mass: 345.11317119
• SMILES: N1(Cc2c(Cl)cccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1ccccc1Cl
• InChI: InChI=1S/C19H20ClNO3/c20-16-4-2-1-3-14(16)10-21-8-7-15(17(22)11-21)13-5-6-18-19(9-13)24-12-23-18/h1-6,9,15,17,22H,7-8,10-12H2/t15-,17+/m0/s1
• InChIKey: ZMMVGGQEULSNFN-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0753262
• LogD (pH = 7.4): 2.8198762
• Log P: 3.41616
• Molar Refractivity: 93.2425 cm^3
• Polarizability: 36.639626 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: 3.09
• LOG S: -3.35
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3