2-({4-[(3-carboxyphenyl)methyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 502712
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: C(=O)(c1c(CN2CCC(Cc3cc(C(=O)O)ccc3)CC2)cccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H23NO4/c23-20(24)17-6-3-4-16(13-17)12-15-8-10-22(11-9-15)14-18-5-1-2-7-19(18)21(25)26/h1-7,13,15H,8-12,14H2,(H,23,24)(H,25,26)
• InChIKey: FZAPUVYXEKOSFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3-carboxyphenyl)methyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-({4-[(3-carboxyphenyl)methyl]piperidin-1-yl}methyl)benzoic acid
• 别名: 2-{[4-(3-carboxybenzyl)-1-piperidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1280363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2595156
• LogD (pH = 7.4): -1.926497
• Log P: 0.9124255
• 摩尔折射率: 100.4997 cm^3
• 极化性: 38.177845 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.09
• LOG S: -5.27
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6