4-(1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 619359
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H23NO4/c23-14-16-5-3-15(4-6-16)12-20(24)22-11-1-2-19(13-22)17-7-9-18(10-8-17)21(25)26/h3-10,19,23H,1-2,11-14H2,(H,25,26)
• InChIKey: KOOCQZVMZWAQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-3-yl)benzoic acid
• 别名: 4-(1-{[4-(hydroxymethyl)phenyl]acetyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0457544
• LogD (pH = 7.4): -0.62845194
• Log P: 2.4907796
• 摩尔折射率: 99.7619 cm^3
• 极化性: 38.069088 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.9
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5