6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 598510
• 分子式: C22H28N6O3
• 平均质量: 424.49612
• 单一同位素质量: 424.22228879
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(n3ncnc3)cc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C22H28N6O3/c29-20-3-1-10-26(20)11-2-12-27-14-18(6-9-21(27)30)22(31)24-13-17-4-7-19(8-5-17)28-16-23-15-25-28/h4-5,7-8,15-16,18H,1-3,6,9-14H2,(H,24,31)
• InChIKey: NPIXQINDXUWGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.105735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45980367
• LogD (pH = 7.4): -0.45970684
• Log P: -0.4597056
• 摩尔折射率: 116.7598 cm^3
• 极化性: 44.49373 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.28
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 8