7-fluoro-2-methyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}quinoline-4-carboxamide

• ChemBase编号: 738499
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c12c(c(C(=O)NCCCOC3CCN(CC3)C)cc(n1)C)ccc(c2)F
• Canonical SMILES: CN1CCC(CC1)OCCCNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C20H26FN3O2/c1-14-12-18(17-5-4-15(21)13-19(17)23-14)20(25)22-8-3-11-26-16-6-9-24(2)10-7-16/h4-5,12-13,16H,3,6-11H2,1-2H3,(H,22,25)
• InChIKey: RDLGEFQCERRHQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-{3-[(1-methyl-4-piperidinyl)oxy]propyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.047847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6808378
• LogD (pH = 7.4): -0.084073916
• Log P: 1.5190793
• 摩尔折射率: 100.1223 cm^3
• 极化性: 39.254658 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.89
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6