N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 820287
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)Nc1ccc(N2C(=O)CCC2C)cc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)Nc1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C21H25N5O2/c1-16-2-7-20(27)26(16)19-5-3-17(4-6-19)23-21(28)25-14-12-24(13-15-25)18-8-10-22-11-9-18/h3-6,8-11,16H,2,7,12-15H2,1H3,(H,23,28)
• InChIKey: QSTBPVXMELDDCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• 极化性: 40.649967 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.529596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60775393
• LogD (pH = 7.4): 0.75606626
• Log P: 1.5906845
• 摩尔折射率: 109.0758 cm^3

Provided by Chembridge

• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.67