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

• ChemBase编号: 665349
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C15H22N4O3/c1-12-16-6-11-19(12)15(13(20)21)4-9-18(10-5-15)14(22)17-7-2-3-8-17/h6,11H,2-5,7-10H2,1H3,(H,20,21)
• InChIKey: ASEPPHBMUQJYOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8854358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6183906
• LogD (pH = 7.4): -1.9647105
• Log P: -1.6371555
• 摩尔折射率: 80.208 cm^3
• 极化性: 30.639893 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.84
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2