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

• ChemBase编号: 761535
• 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(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1n1ncnc1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H22N4O/c1-16-7-2-3-9-18(16)17-8-6-12-24(13-17)21(26)19-10-4-5-11-20(19)25-15-22-14-23-25/h2-5,7,9-11,14-15,17H,6,8,12-13H2,1H3
• InChIKey: NDBFYVRIWCSMNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 3-(2-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)benzoyl]piperidine
• 别名: 3-(2-methylphenyl)-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): 3.533005
• LogD (pH = 7.4): 3.5331001
• Log P: 3.5331013
• 摩尔折射率: 104.2154 cm^3
• 极化性: 39.202965 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: 2.56
• LOG S: -3.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3