1-(2-methoxyacetyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 360008
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1(c(nnn1)CNC(=O)C1CN(C(=O)COC)CCC1)c1ccccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H22N6O3/c1-26-12-16(24)22-9-5-6-13(11-22)17(25)18-10-15-19-20-21-23(15)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,18,25)
• InChIKey: DJUCQGYFCWCNQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.146551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27624235
• LogD (pH = 7.4): -0.27624297
• Log P: -0.2762423
• 摩尔折射率: 96.534 cm^3
• 极化性: 36.50208 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: 0.16
• LOG S: -3.26
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6