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

• ChemBase编号: 549355
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C1(CN(c2nc(cnc2C)C)CCC1)(C(=O)O)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)c1nc(C)cnc1C)C(=O)O
• InChI: InChI=1S/C19H22ClN3O2/c1-13-11-21-14(2)17(22-13)23-8-4-7-19(12-23,18(24)25)10-15-5-3-6-16(20)9-15/h3,5-6,9,11H,4,7-8,10,12H2,1-2H3,(H,24,25)
• InChIKey: VYIZTWKAZDNJAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1225624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.064004
• LogD (pH = 7.4): 0.37676385
• Log P: 3.28528
• 摩尔折射率: 97.899 cm^3
• 极化性: 37.35499 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: 3.94
• LOG S: -4.79
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4