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

• ChemBase编号: 782050
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)CCCc2c[nH]nc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H23N5O3/c1-13-18-7-10-22(13)17(16(24)25)5-8-21(9-6-17)15(23)4-2-3-14-11-19-20-12-14/h7,10-12H,2-6,8-9H2,1H3,(H,19,20)(H,24,25)
• InChIKey: HHZBYUNRMPNANG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7943525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1126829
• LogD (pH = 7.4): -1.4574891
• Log P: -1.1304177
• 摩尔折射率: 91.8082 cm^3
• 极化性: 34.782948 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.29
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6