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

• ChemBase编号: 459507
• 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)C1(CN(CCC1)CC)C)c1ccccc1
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H24N6O/c1-3-22-11-7-10-17(2,13-22)16(24)18-12-15-19-20-21-23(15)14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3,(H,18,24)
• InChIKey: MKCYMHPFAWFONF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.326783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8285424
• LogD (pH = 7.4): -0.6394087
• Log P: 1.5838072
• 摩尔折射率: 95.059 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: 1.99
• LOG S: -3.29
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5