4-(2-methyl-1H-imidazol-1-yl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 854481
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)CCCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)CCCn1cncn1
• InChI: InChI=1S/C16H22N6O3/c1-13-18-6-10-22(13)16(15(24)25)4-8-20(9-5-16)14(23)3-2-7-21-12-17-11-19-21/h6,10-12H,2-5,7-9H2,1H3,(H,24,25)
• InChIKey: QOWHVOPEXAWWFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7834904
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.199145
• LogD (pH = 7.4): -2.5436778
• Log P: -2.2166927
• 摩尔折射率: 101.2277 cm^3
• 极化性: 33.945488 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.21
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6