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

• ChemBase编号: 692970
• 分子式: C17H20N10O2
• 平均质量: 396.4065
• 单一同位素质量: 396.17706993
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(C(=O)CCn3nnnc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCn1cnnn1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H20N10O2/c28-16(7-10-26-11-18-21-23-26)25-8-5-13(6-9-25)17(29)20-14-1-3-15(4-2-14)27-12-19-22-24-27/h1-4,11-13H,5-10H2,(H,20,29)
• InChIKey: VRVAICJWOUTRJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.945722
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.7470461
• LogD (pH = 7.4): -0.7470459
• Log P: -0.7470459
• 摩尔折射率: 119.5283 cm^3
• 极化性: 38.678574 Å^3
• 极化表面积: 136.61 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: 8
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.94
• 极化表面积: 136.61 Å^2
• 可自由旋转的化学键: 6