N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 788179
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc(c(N2C(=O)CCC2)cc1)C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C22H26N4O2/c1-16-14-18(9-10-19(16)25-13-5-8-21(25)27)24-22(28)26-12-3-2-7-20(26)17-6-4-11-23-15-17/h4,6,9-11,14-15,20H,2-3,5,7-8,12-13H2,1H3,(H,24,28)
• InChIKey: QERODJDLGICWQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.503439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5153425
• LogD (pH = 7.4): 2.5829446
• Log P: 2.5838974
• 摩尔折射率: 109.5744 cm^3
• 极化性: 41.269543 Å^3
• 极化表面积: 65.54 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: 1.65
• LOG S: -2.07
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3