4-(3,3-difluoropiperidine-1-carbonyl)-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 728669
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: c1(C(=O)N2CC(F)(F)CCC2)c2c(nc(c1)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)C)c1cncnc1)N1CCCC(C1)(F)F
• InChI: InChI=1S/C21H20F2N4O/c1-13-4-5-16-17(20(28)27-7-3-6-21(22,23)11-27)8-18(26-19(16)14(13)2)15-9-24-12-25-10-15/h4-5,8-10,12H,3,6-7,11H2,1-2H3
• InChIKey: UOUQXOHNMOWAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-difluoropiperidine-1-carbonyl)-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 4-(3,3-difluoropiperidine-1-carbonyl)-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline
• 别名: 4-[(3,3-difluoropiperidin-1-yl)carbonyl]-7,8-dimethyl-2-pyrimidin-5-ylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4429612
• LogD (pH = 7.4): 3.4430387
• Log P: 3.4430397
• 摩尔折射率: 102.6814 cm^3
• 极化性: 40.320976 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.59
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2