1-(1H-1,3-benzodiazole-5-carbonyl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 736898
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: C(=O)(N1CCC(C(=O)O)(Cc2c(Cl)cccc2)CC1)c1cc2nc[nH]c2cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2)Cc1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O3/c22-16-4-2-1-3-15(16)12-21(20(27)28)7-9-25(10-8-21)19(26)14-5-6-17-18(11-14)24-13-23-17/h1-6,11,13H,7-10,12H2,(H,23,24)(H,27,28)
• InChIKey: LPMXADHQPGZASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
• 别名: 1-(1H-benzimidazol-5-ylcarbonyl)-4-(2-chlorobenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1032853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.069536
• LogD (pH = 7.4): 0.4173719
• Log P: 2.3787446
• 摩尔折射率: 106.224 cm^3
• 极化性: 41.61738 Å^3
• 极化表面积: 86.29 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: 2.38
• LOG S: -4.13
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4