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

• ChemBase编号: 743160
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: c1(C(=O)N2CC(F)(F)CCC2)c2c(nc(c1)c1cnc(nc1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1ncc(cn1)c1cc(C(=O)N2CCCC(C2)(F)F)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H22F2N4O/c1-13-5-6-17-18(21(29)28-8-4-7-22(23,24)12-28)9-19(27-20(17)14(13)2)16-10-25-15(3)26-11-16/h5-6,9-11H,4,7-8,12H2,1-3H3
• InChIKey: UTVFOHPRLCHTCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9388878
• LogD (pH = 7.4): 3.9390662
• Log P: 3.9390686
• 摩尔折射率: 107.3058 cm^3
• 极化性: 42.08237 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: 3.55
• LOG S: -5.12
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2