N-(2-methylphenyl)-3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 453727
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)Nc2c(C)cccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)Nc1ccccc1C
• InChI: InChI=1S/C21H23N5O2/c1-15-8-5-6-12-18(15)22-20(27)25-13-7-9-16(14-25)19-23-24-21(28)26(19)17-10-3-2-4-11-17/h2-6,8,10-12,16H,7,9,13-14H2,1H3,(H,22,27)(H,24,28)
• InChIKey: OQVLULKZFQCVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methylphenyl)-3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(2-methylphenyl)-3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.253615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6122532
• LogD (pH = 7.4): 3.6067398
• Log P: 3.612324
• 摩尔折射率: 107.8564 cm^3
• 极化性: 40.35434 Å^3
• 极化表面积: 77.04 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: 2
• Log P: 1.66
• LOG S: -3.37
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3