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

• ChemBase编号: 611731
• 分子式: C13H24N6O
• 平均质量: 280.36926
• 单一同位素质量: 280.20115942
• SMILES: c1(nnn[nH]1)C(NC(=O)CC1CCN(CC1)C(C)C)C
• Canonical SMILES: O=C(NC(c1nnn[nH]1)C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C13H24N6O/c1-9(2)19-6-4-11(5-7-19)8-12(20)14-10(3)13-15-17-18-16-13/h9-11H,4-8H2,1-3H3,(H,14,20)(H,15,16,17,18)
• InChIKey: DZKMTBCOTWKISA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.046311
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7631366
• LogD (pH = 7.4): -1.7413253
• Log P: -1.7461281
• 摩尔折射率: 79.5255 cm^3
• 极化性: 29.523462 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: 0.06
• LOG S: -2.61
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5