1-ethyl-3-methyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 774591
• 分子式: C11H20N6O
• 平均质量: 252.3161
• 单一同位素质量: 252.16985929
• SMILES: n1nc([nH]n1)CNC(=O)C1(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C11H20N6O/c1-3-17-6-4-5-11(2,8-17)10(18)12-7-9-13-15-16-14-9/h3-8H2,1-2H3,(H,12,18)(H,13,14,15,16)
• InChIKey: ONPCJSBEISPJLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9792895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2233133
• LogD (pH = 7.4): -2.2083893
• Log P: -2.2102158
• 摩尔折射率: 70.3847 cm^3
• 极化性: 25.857851 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.08
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4