4-(2-methyl-1H-imidazol-1-yl)-1-[3-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 642372
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2c(C(=O)NC)cccn2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C17H21N5O3/c1-12-19-8-11-22(12)17(16(24)25)5-9-21(10-6-17)14-13(15(23)18-2)4-3-7-20-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,18,23)(H,24,25)
• InChIKey: SWDSTOILMLMSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[3-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(methylcarbamoyl)pyridin-2-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{3-[(methylamino)carbonyl]pyridin-2-yl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.365384
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1757084
• LogD (pH = 7.4): -1.3729504
• Log P: -1.0970283
• 摩尔折射率: 92.5559 cm^3
• 极化性: 34.321438 Å^3
• 极化表面积: 100.35 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: 2
• Log P: -0.44
• LOG S: -2.64
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4