4-[(2-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 563021
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(N2CCC(C(=O)O)(Cc3c(Cl)cccc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)(Cc1ccccc1Cl)C(=O)O)C
• InChI: InChI=1S/C19H22ClN3O2/c1-13-12-21-14(2)17(22-13)23-9-7-19(8-10-23,18(24)25)11-15-5-3-4-6-16(15)20/h3-6,12H,7-11H2,1-2H3,(H,24,25)
• InChIKey: LVVBCICKIVAGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-chlorobenzyl)-1-(3,6-dimethylpyrazin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1389856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9242082
• LogD (pH = 7.4): 0.23163275
• Log P: 3.1280632
• 摩尔折射率: 98.053 cm^3
• 极化性: 37.357433 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 3.92
• LOG S: -4.78
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4