4-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 859353
• 分子式: C23H23NO3
• 平均质量: 361.43362
• 单一同位素质量: 361.1677936
• SMILES: N1(C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H23NO3/c25-22-15-24(14-16-5-7-18(8-6-16)23(26)27)12-11-21(22)20-10-9-17-3-1-2-4-19(17)13-20/h1-10,13,21-22,25H,11-12,14-15H2,(H,26,27)/t21-,22+/m0/s1
• InChIKey: BKFDZXWCKQUYEH-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 4-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6614985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.102928
• LogD (pH = 7.4): 1.0975704
• Log P: 1.1061766
• 摩尔折射率: 106.3772 cm^3
• 极化性: 42.16314 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.65
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4