4-(3,3-difluoropiperidine-1-carbonyl)-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 834222
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: c1(C(=O)N2CC(F)(F)CCC2)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N2CCCC(C2)(F)F)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H22F2N4O/c1-13-5-6-16-17(20(28)27-8-4-7-21(22,23)12-27)9-18(25-19(16)14(13)2)15-10-24-26(3)11-15/h5-6,9-11H,4,7-8,12H2,1-3H3
• InChIKey: OAZJKQXOQKHCPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7942936
• LogD (pH = 7.4): 3.7944086
• Log P: 3.7944102
• 摩尔折射率: 114.9205 cm^3
• 极化性: 40.678066 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.17
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2