1-(3-carbamoylpyridin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 443291
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(C(=O)O)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CC1(CCN(CC1)c1ncccc1C(=O)N)C(=O)O
• InChI: InChI=1S/C19H20ClN3O3/c20-14-5-3-13(4-6-14)12-19(18(25)26)7-10-23(11-8-19)17-15(16(21)24)2-1-9-22-17/h1-6,9H,7-8,10-12H2,(H2,21,24)(H,25,26)
• InChIKey: UNVGECNFQDYGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-carbamoylpyridin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-carbamoylpyridin-2-yl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
• 别名: 1-[3-(aminocarbonyl)pyridin-2-yl]-4-(4-chlorobenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9837866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5715749
• LogD (pH = 7.4): 0.027513223
• Log P: 1.8327504
• 摩尔折射率: 100.1053 cm^3
• 极化性: 37.58395 Å^3
• 极化表面积: 96.52 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: 2.55
• LOG S: -4.1
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 5