7-fluoro-N,2-dimethyl-N-[1-(pyridin-3-yl)pentyl]quinoline-4-carboxamide

• ChemBase编号: 746116
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N(C(c1cnccc1)CCCC)C
• Canonical SMILES: CCCCC(N(C(=O)c1cc(C)nc2c1ccc(c2)F)C)c1cccnc1
• InChI: InChI=1S/C22H24FN3O/c1-4-5-8-21(16-7-6-11-24-14-16)26(3)22(27)19-12-15(2)25-20-13-17(23)9-10-18(19)20/h6-7,9-14,21H,4-5,8H2,1-3H3
• InChIKey: PASCUZZJGWYYMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,2-dimethyl-N-[1-(pyridin-3-yl)pentyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,2-dimethyl-N-[1-(pyridin-3-yl)pentyl]quinoline-4-carboxamide
• 别名: 7-fluoro-N,2-dimethyl-N-[1-(3-pyridinyl)pentyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9682767
• LogD (pH = 7.4): 4.037033
• Log P: 4.0380006
• 摩尔折射率: 104.2595 cm^3
• 极化性: 40.934437 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.47
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6