N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 819284
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1(c(=O)cccc1)CC(=O)NCC1(N2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)Cn1ccccc1=O
• InChI: InChI=1S/C18H28N4O2/c1-20-10-12-22(13-11-20)18(7-3-4-8-18)15-19-16(23)14-21-9-5-2-6-17(21)24/h2,5-6,9H,3-4,7-8,10-15H2,1H3,(H,19,23)
• InChIKey: GUGLHPAKVBYSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.597355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5987713
• LogD (pH = 7.4): -0.8471095
• Log P: 0.2794894
• 摩尔折射率: 96.1175 cm^3
• 极化性: 36.684376 Å^3
• 极化表面积: 55.89 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: -0.67
• LOG S: -2.36
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 5