4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 732764
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Nc2cc(N3C(=O)CCC3C)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(n1)C)Nc1cccc(c1)N1C(C)CCC1=O
• InChI: InChI=1S/C20H26N6O2/c1-13-6-7-18(27)26(13)17-5-3-4-16(12-17)22-20(28)25-10-8-15(9-11-25)19-21-14(2)23-24-19/h3-5,12-13,15H,6-11H2,1-2H3,(H,22,28)(H,21,23,24)
• InChIKey: YIJABKAUBTYQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(5-methyl-2H-1,2,4-triazol-3-yl)-N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• 别名: N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.136784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.868542
• LogD (pH = 7.4): 1.8610828
• Log P: 1.8687499
• 摩尔折射率: 108.4069 cm^3
• 极化性: 39.964386 Å^3
• 极化表面积: 94.22 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: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.6
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3