4-(2-methyl-1H-imidazol-1-yl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 821540
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2nc(ccn2)C)CC1
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C15H19N5O2/c1-11-3-6-17-14(18-11)19-8-4-15(5-9-19,13(21)22)20-10-7-16-12(20)2/h3,6-7,10H,4-5,8-9H2,1-2H3,(H,21,22)
• InChIKey: GYTYXENRVINNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4034934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6115917
• LogD (pH = 7.4): -0.936009
• Log P: -0.6153147
• 摩尔折射率: 81.626 cm^3
• 极化性: 30.494593 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.18
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3