1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 677691
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCC1(N2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C18H28N4O2/c1-20-10-12-22(13-11-20)18(7-3-4-8-18)14-19-16(23)15-6-5-9-21(2)17(15)24/h5-6,9H,3-4,7-8,10-14H2,1-2H3,(H,19,23)
• InChIKey: QJANPYFEZRAFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-2-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.499099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5048678
• LogD (pH = 7.4): -0.7565354
• Log P: 0.38874918
• 摩尔折射率: 96.1072 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.25
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 4