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

• ChemBase编号: 392639
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}benzoic acid
• 别名: 4-{[(3S*,4S*)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6652005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.043042246
• LogD (pH = 7.4): -0.052506577
• Log P: -0.039880514
• 摩尔折射率: 96.3902 cm^3
• 极化性: 37.146423 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.43
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5