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

• ChemBase编号: 593900
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Nc2ccccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)Nc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-24-21(28)26(18-12-6-3-7-13-18)19(23-24)16-9-8-14-25(15-16)20(27)22-17-10-4-2-5-11-17/h2-7,10-13,16H,8-9,14-15H2,1H3,(H,22,27)
• InChIKey: UNHRYMRBAJHOQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.420585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3225787
• LogD (pH = 7.4): 3.3225784
• Log P: 3.3225787
• 摩尔折射率: 107.7119 cm^3
• 极化性: 40.430183 Å^3
• 极化表面积: 68.25 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: 1
• Log P: 0.96
• LOG S: -2.77
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 3