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

• ChemBase编号: 442012
• 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(Cc2cnccc2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H21ClN2O2/c20-17-6-1-4-15(10-17)11-19(18(23)24)7-3-9-22(14-19)13-16-5-2-8-21-12-16/h1-2,4-6,8,10,12H,3,7,9,11,13-14H2,(H,23,24)
• InChIKey: SDGDIGGLXBRHFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.442193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9314504
• LogD (pH = 7.4): 0.9290507
• Log P: 0.9334947
• 摩尔折射率: 94.6735 cm^3
• 极化性: 36.923065 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