2-(1-ethylpiperidin-4-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide

• ChemBase编号: 554263
• 分子式: C12H22N6O
• 平均质量: 266.34268
• 单一同位素质量: 266.18550935
• SMILES: c1(nnn[nH]1)C(NC(=O)CC1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C12H22N6O/c1-3-18-6-4-10(5-7-18)8-11(19)13-9(2)12-14-16-17-15-12/h9-10H,3-8H2,1-2H3,(H,13,19)(H,14,15,16,17)
• InChIKey: QHJBFGGYNUAHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[1-(1H-tetrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 4.046309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1794133
• LogD (pH = 7.4): -2.1510885
• Log P: -2.1597705
• 摩尔折射率: 75.1067 cm^3
• 极化性: 27.689783 Å^3
• 极化表面积: 86.8 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: 2
• Log P: -0.29
• LOG S: -2.21
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5