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

• ChemBase编号: 749060
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NC2CCN(C(=O)OCC)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C17H22N6O3/c1-2-26-17(25)22-9-7-15(8-10-22)19-16(24)14-5-3-13(4-6-14)11-23-12-18-20-21-23/h3-6,12,15H,2,7-11H2,1H3,(H,19,24)
• InChIKey: OCVHLWYKZZMIAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.120264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38130036
• LogD (pH = 7.4): 0.38130072
• Log P: 0.38130075
• 摩尔折射率: 108.2168 cm^3
• 极化性: 35.570896 Å^3
• 极化表面积: 102.24 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: 0.63
• LOG S: -2.35
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6