N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 721402
• 分子式: C13H24N6O
• 平均质量: 280.36926
• 单一同位素质量: 280.20115942
• SMILES: n1c([nH]nc1CNC(=O)CC1CCN(CC1)CCC)N
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H24N6O/c1-2-5-19-6-3-10(4-7-19)8-12(20)15-9-11-16-13(14)18-17-11/h10H,2-9H2,1H3,(H,15,20)(H3,14,16,17,18)
• InChIKey: ZYIOBNRITVZJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.32462
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9524798
• LogD (pH = 7.4): -1.4741305
• Log P: -0.6715698
• 摩尔折射率: 80.0951 cm^3
• 极化性: 29.672558 Å^3
• 极化表面积: 99.93 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: 4
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.39
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6