5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 816892
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(c(c([nH]1)C)C(=O)O)C)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1[nH]c(c(c1C)C(=O)O)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H20N4O3/c1-9-12(16(22)23)10(2)19-13(9)15(21)20-7-3-4-11(8-20)14-17-5-6-18-14/h5-6,11,19H,3-4,7-8H2,1-2H3,(H,17,18)(H,22,23)
• InChIKey: ZPTVQROXEDFIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• 别名: 5-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1532352
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.27131796
• LogD (pH = 7.4): -1.1955802
• Log P: -0.23811994
• 摩尔折射率: 86.0509 cm^3
• 极化性: 31.6864 Å^3
• 极化表面积: 102.08 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: 4
• 质子供体: 3
• Log P: -0.58
• LOG S: -2.32
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 3