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

• ChemBase ID: 382986
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21NO5/c22-17-11-21(10-13-1-3-14(4-2-13)20(23)24)8-7-16(17)15-5-6-18-19(9-15)26-12-25-18/h1-6,9,16-17,22H,7-8,10-12H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: VLSOWWLDXOMSKS-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.66727
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.26128405
• LogD (pH = 7.4): -0.27368337
• Log P: -0.2581897
• Molar Refractivity: 95.6939 cm^3
• Polarizability: 37.110157 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: 2.17
• LOG S: -3.64
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 4