ethyl 4-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamido]piperidine-1-carboxylate

• ChemBase编号: 383719
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1c(nnn1C)c1ccc(C(=O)NC2CCN(C(=O)OCC)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C17H22N6O3/c1-3-26-17(25)23-10-8-14(9-11-23)18-16(24)13-6-4-12(5-7-13)15-19-21-22(2)20-15/h4-7,14H,3,8-11H2,1-2H3,(H,18,24)
• InChIKey: QJDDWCYBWNXTEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.35077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5057913
• LogD (pH = 7.4): 1.5057914
• Log P: 1.5057914
• 摩尔折射率: 118.7058 cm^3
• 极化性: 36.218052 Å^3
• 极化表面积: 102.24 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: 1.1
• LOG S: -2.75
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5