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

• ChemBase编号: 343808
• 分子式: C12H22N6O
• 平均质量: 266.34268
• 单一同位素质量: 266.18550935
• SMILES: n1c([nH]nc1CNC(=O)CC1CCN(CC1)CC)N
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C12H22N6O/c1-2-18-5-3-9(4-6-18)7-11(19)14-8-10-15-12(13)17-16-10/h9H,2-8H2,1H3,(H,14,19)(H3,13,15,16,17)
• InChIKey: NHTKYAKIWJPBSC-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-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.285795
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3097105
• LogD (pH = 7.4): -1.6927655
• Log P: -0.9960657
• 摩尔折射率: 75.5711 cm^3
• 极化性: 27.838144 Å^3
• 极化表面积: 99.93 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: 4
• 质子供体: 3
• Log P: -0.72
• LOG S: -1.84
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5