2-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 418037
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: N1(Cc2c(C(=O)O)cccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C20H21NO5/c22-17-11-21(10-14-3-1-2-4-16(14)20(23)24)8-7-15(17)13-5-6-18-19(9-13)26-12-25-18/h1-6,9,15,17,22H,7-8,10-12H2,(H,23,24)/t15-,17+/m0/s1
• InChIKey: QIAPDQJIADKMDG-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}benzoic acid
• Synonyms: 2-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2181163
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.26110592
• LogD (pH = 7.4): -0.2718787
• Log P: -0.26017636
• Molar Refractivity: 95.6939 cm^3
• Polarizability: 37.110523 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.21
• LOG S: -1.97
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 4