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

• ChemBase ID: 729965
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(CN2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(ccc(c1)C)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cc(C)ccc1O
• InChI: InChI=1S/C20H23NO4/c1-13-2-4-17(22)15(8-13)10-21-7-6-16(18(23)11-21)14-3-5-19-20(9-14)25-12-24-19/h2-5,8-9,16,18,22-23H,6-7,10-12H2,1H3/t16-,18+/m0/s1
• InChIKey: OLYDSECUFCZBMF-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.584964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27663338
• LogD (pH = 7.4): 1.1776506
• Log P: 2.192265
• Molar Refractivity: 95.4598 cm^3
• Polarizability: 37.137306 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.82
• LOG S: -2.51
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 3