4-(2-methyl-1H-imidazol-1-yl)-1-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 398233
• 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)C(Cn2ncnc2)C)CC1
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C16H22N6O3/c1-12(9-21-11-17-10-19-21)14(23)20-6-3-16(4-7-20,15(24)25)22-8-5-18-13(22)2/h5,8,10-12H,3-4,6-7,9H2,1-2H3,(H,24,25)
• InChIKey: UIRKGYTTYDDVOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6560526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9472091
• LogD (pH = 7.4): -2.2902143
• Log P: -1.9353315
• 摩尔折射率: 101.0472 cm^3
• 极化性: 33.945457 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.32
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5