2-[1-(2-methylphenyl)-5-[2-(1-methylpiperidin-2-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 323875
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(nc(n1)CC(=O)N)CCC1N(C)CCCC1)c1c(C)cccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCC1CCCCN1C)c1ccccc1C
• InChI: InChI=1S/C19H27N5O/c1-14-7-3-4-9-16(14)24-19(21-18(22-24)13-17(20)25)11-10-15-8-5-6-12-23(15)2/h3-4,7,9,15H,5-6,8,10-13H2,1-2H3,(H2,20,25)
• InChIKey: LFINGNQZUZJFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylphenyl)-5-[2-(1-methylpiperidin-2-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-methylphenyl)-5-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2-methylphenyl)-5-[2-(1-methylpiperidin-2-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.855797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5321468
• LogD (pH = 7.4): 1.0754362
• Log P: 2.7965543
• 摩尔折射率: 100.562 cm^3
• 极化性: 38.627563 Å^3
• 极化表面积: 77.04 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: 2.34
• LOG S: -3.69
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6