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

• ChemBase编号: 844949
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)Cc2cn(cc2)C)CC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C17H22N4O3/c1-13-18-6-10-21(13)17(16(23)24)4-8-20(9-5-17)15(22)11-14-3-7-19(2)12-14/h3,6-7,10,12H,4-5,8-9,11H2,1-2H3,(H,23,24)
• InChIKey: QHPSXUZTXBELOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[2-(1-methylpyrrol-3-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7790504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0024073
• LogD (pH = 7.4): -1.3472975
• Log P: -1.0202012
• 摩尔折射率: 88.5743 cm^3
• 极化性: 33.7358 Å^3
• 极化表面积: 80.36 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.17
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4