1-{[3-(2-phenylethyl)-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-2-one

• ChemBase编号: 704997
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(nc(n1)CCc1ccccc1)C(C)C)CN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1Cc1nc(nn1C(C)C)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-15(2)23-18(14-22-13-7-6-10-19(22)24)20-17(21-23)12-11-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3
• InChIKey: LHDAFUZBTXIJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-phenylethyl)-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-{[2-isopropyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}piperidin-2-one
• 别名: 1-{[1-isopropyl-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1844945
• LogD (pH = 7.4): 3.184524
• Log P: 3.1845243
• 摩尔折射率: 106.8874 cm^3
• 极化性: 36.34457 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.97
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6