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

• ChemBase编号: 502283
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(n(cnn1)C)C(NC(=O)CC1CCN(CC1)CCC)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C15H27N5O/c1-4-7-20-8-5-13(6-9-20)10-14(21)17-12(2)15-18-16-11-19(15)3/h11-13H,4-10H2,1-3H3,(H,17,21)
• InChIKey: XWOCKFFFYQQGGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.348042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0815427
• LogD (pH = 7.4): -1.683331
• Log P: 0.2591036
• 摩尔折射率: 85.4378 cm^3
• 极化性: 32.132298 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.54
• LOG S: -1.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6