3-methyl-3-phenyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine

• ChemBase编号: 680260
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(c1ccccc1n1ncnc1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-21(17-8-3-2-4-9-17)12-7-13-24(14-21)20(26)18-10-5-6-11-19(18)25-16-22-15-23-25/h2-6,8-11,15-16H,7,12-14H2,1H3
• InChIKey: OUFUSWCBZBUQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-phenyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 3-methyl-3-phenyl-1-[2-(1,2,4-triazol-1-yl)benzoyl]piperidine
• 别名: 3-methyl-3-phenyl-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3975844
• LogD (pH = 7.4): 3.3976796
• Log P: 3.397681
• 摩尔折射率: 103.5723 cm^3
• 极化性: 39.28099 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3