6-fluoro-4-hydroxy-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)quinoline-3-carboxamide

• ChemBase编号: 383602
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(c(c2c(nc1)ccc(c2)F)O)C(=O)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)CNC(=O)c1cnc2c(c1O)cc(cc2)F
• InChI: InChI=1S/C20H25FN4O2/c1-24-6-8-25(9-7-24)13-20(4-5-20)12-23-19(27)16-11-22-17-3-2-14(21)10-15(17)18(16)26/h2-3,10-11H,4-9,12-13H2,1H3,(H,22,26)(H,23,27)
• InChIKey: UKHJGLAOXCDYFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-hydroxy-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)quinoline-3-carboxamide
• IUPAC传统名: 6-fluoro-4-hydroxy-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)quinoline-3-carboxamide
• 别名: 6-fluoro-4-hydroxy-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.991952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6034175
• LogD (pH = 7.4): 1.1554202
• Log P: 1.7031
• 摩尔折射率: 102.0434 cm^3
• 极化性: 40.046406 Å^3
• 极化表面积: 68.7 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: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.05
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5