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

• ChemBase编号: 668717
• 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)CCC)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C13H24N6O/c1-3-6-19-7-4-11(5-8-19)9-12(20)14-10(2)13-15-17-18-16-13/h10-11H,3-9H2,1-2H3,(H,14,20)(H,15,16,17,18)
• InChIKey: RNFYJRAKBSYLCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-propylpiperidin-4-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-propylpiperidin-4-yl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]acetamide
• 别名: 2-(1-propyl-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): -1.657203
• LogD (pH = 7.4): -1.6356982
• Log P: -1.6403171
• 摩尔折射率: 79.6307 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -2.76
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6