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

• ChemBase编号: 451718
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C1CCC(CN1Cc1ccccc1n1ncnc1)(C)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-21(18-8-3-2-4-9-18)12-11-20(26)24(14-21)13-17-7-5-6-10-19(17)25-16-22-15-23-25/h2-10,15-16H,11-14H2,1H3
• InChIKey: CLNJOIQNFZMJKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0890877
• LogD (pH = 7.4): 3.0891838
• Log P: 3.089185
• 摩尔折射率: 102.8687 cm^3
• 极化性: 39.494564 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4