3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 850811
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: C1(C(=O)O)(CN(Cc2ncccc2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C19H21ClN2O2/c20-16-6-3-5-15(11-16)12-19(18(23)24)8-4-10-22(14-19)13-17-7-1-2-9-21-17/h1-3,5-7,9,11H,4,8,10,12-14H2,(H,23,24)
• InChIKey: SXSBHNHYYJOJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-(3-chlorobenzyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.318831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.019017
• LogD (pH = 7.4): 0.9903753
• Log P: 1.0197464
• 摩尔折射率: 94.1513 cm^3
• 极化性: 36.923897 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 3.12
• LOG S: -5.15
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5