N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 563130
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1c(N2CCN(CC2)C)nccc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C18H27N5O2/c1-14(23-8-4-6-16(23)24)18(25)20-13-15-5-3-7-19-17(15)22-11-9-21(2)10-12-22/h3,5,7,14H,4,6,8-13H2,1-2H3,(H,20,25)
• InChIKey: GNLVAGCEQJHPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.1875725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8315115
• LogD (pH = 7.4): -0.14519045
• Log P: 0.16396943
• 摩尔折射率: 97.6999 cm^3
• 极化性: 37.00446 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.5
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5