4-(2-methyl-1H-imidazol-1-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine-4-carboxylic acid

• ChemBase编号: 523217
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nnnn1c1ccccc1)n1ccnc1C
• InChI: InChI=1S/C17H19N7O2/c1-13-18-9-12-23(13)17(15(25)26)7-10-22(11-8-17)16-19-20-21-24(16)14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3,(H,25,26)
• InChIKey: HAMSXUJDCXPOOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-(1-phenyl-1H-tetrazol-5-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4443479
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.24101084
• LogD (pH = 7.4): -0.10101197
• Log P: 0.2509881
• 摩尔折射率: 96.8324 cm^3
• 极化性: 35.836903 Å^3
• 极化表面积: 101.96 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: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.06
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4