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

• ChemBase编号: 504025
• 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)C(C)C)N
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H24N6O/c1-9(2)19-5-3-10(4-6-19)7-12(20)15-8-11-16-13(14)18-17-11/h9-10H,3-8H2,1-2H3,(H,15,20)(H3,14,16,17,18)
• InChIKey: CVGFQBSWMBDMMO-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-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.322833
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0282185
• LogD (pH = 7.4): -1.5401087
• Log P: -0.7427247
• 摩尔折射率: 79.9899 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: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.24
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5