4-(2-methyl-1H-imidazol-1-yl)-1-[2-(pyridin-2-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 622555
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)Cc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)Cc1ccccn1
• InChI: InChI=1S/C17H20N4O3/c1-13-18-8-11-21(13)17(16(23)24)5-9-20(10-6-17)15(22)12-14-4-2-3-7-19-14/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H,23,24)
• InChIKey: WVIGPHUWLIKHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[2-(pyridin-2-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[2-(pyridin-2-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-(pyridin-2-ylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4178464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1691287
• LogD (pH = 7.4): -1.4844528
• Log P: -1.1666636
• 摩尔折射率: 86.3899 cm^3
• 极化性: 33.368416 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -1.43
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4