8-fluoro-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}quinoline-2-carboxamide

• ChemBase编号: 637233
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCC1(N2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H27FN4O/c1-25-11-13-26(14-12-25)21(9-2-3-10-21)15-23-20(27)18-8-7-16-5-4-6-17(22)19(16)24-18/h4-8H,2-3,9-15H2,1H3,(H,23,27)
• InChIKey: LSQRFVJBKQHCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.001509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15975946
• LogD (pH = 7.4): 1.9322306
• Log P: 2.8780038
• 摩尔折射率: 104.1708 cm^3
• 极化性: 41.289032 Å^3
• 极化表面积: 48.47 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: 1.66
• LOG S: -3.32
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4