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

• ChemBase编号: 700436
• 分子式: C19H20ClNO2
• 平均质量: 329.8206
• 单一同位素质量: 329.11825657
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C19H20ClNO2/c20-17-9-7-14(8-10-17)15-5-3-11-21(12-15)13-16-4-1-2-6-18(16)19(22)23/h1-2,4,6-10,15H,3,5,11-13H2,(H,22,23)
• InChIKey: VTUCDJUXVXXOHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1990032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.793037
• LogD (pH = 7.4): 1.7929394
• Log P: 1.7942138
• 摩尔折射率: 93.3703 cm^3
• 极化性: 35.86777 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.46
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4