2-{3-[1-(3-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide

• ChemBase编号: 678856
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(ccc1)C)C1CN(CC(=O)N)CCC1
• Canonical SMILES: CC(Cc1nn(c(n1)C1CCCN(C1)CC(=O)N)c1cccc(c1)C)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)10-19-22-20(16-7-5-9-24(12-16)13-18(21)26)25(23-19)17-8-4-6-15(3)11-17/h4,6,8,11,14,16H,5,7,9-10,12-13H2,1-3H3,(H2,21,26)
• InChIKey: RTXSMZWREJXXLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.1228333
• Log P: 3.224074
• 摩尔折射率: 104.9557 cm^3
• 极化性: 40.392067 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
• Acid pKa: 15.714459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8864771

Provided by Chembridge

• Log P: 3.38
• LOG S: -4.68
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1