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

• ChemBase编号: 401025
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)c2nc(c[nH]2)C)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C15H19N5O3/c1-10-9-17-12(18-10)13(21)19-6-3-15(4-7-19,14(22)23)20-8-5-16-11(20)2/h5,8-9H,3-4,6-7H2,1-2H3,(H,17,18)(H,22,23)
• InChIKey: IBFBIVFSHLAOQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6077905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9021925
• LogD (pH = 7.4): -2.2424116
• Log P: -1.8962551
• 摩尔折射率: 81.8909 cm^3
• 极化性: 30.865818 Å^3
• 极化表面积: 104.11 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: 2
• Log P: -0.6
• LOG S: -2.31
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3