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

• ChemBase编号: 568744
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(c(nnn1)CNC(=O)C1CN(C(C)C)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H24N6O/c1-13(2)22-10-6-7-14(12-22)17(24)18-11-16-19-20-21-23(16)15-8-4-3-5-9-15/h3-5,8-9,13-14H,6-7,10-12H2,1-2H3,(H,18,24)
• InChIKey: PCBUUDSLXKNTDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.408129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9641767
• LogD (pH = 7.4): -0.75985485
• Log P: 1.4443679
• 摩尔折射率: 94.9768 cm^3
• 极化性: 36.077854 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.13
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5