4-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 392639
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: N1(C[C@H]([C@H](c2cc(OC)ccc2)CC1)O)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H23NO4/c1-25-17-4-2-3-16(11-17)18-9-10-21(13-19(18)22)12-14-5-7-15(8-6-14)20(23)24/h2-8,11,18-19,22H,9-10,12-13H2,1H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: YJCZJJPQAXDTLM-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 4-{[(3S*,4S*)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6652005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.043042246
• LogD (pH = 7.4): -0.052506577
• Log P: -0.039880514
• Molar Refractivity: 96.3902 cm^3
• Polarizability: 37.146423 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.86
• LOG S: -2.43
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5