4-(4,4-difluoropiperidine-1-carbonyl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 855862
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: c1(C(=O)N2CCC(CC2)(F)F)cc(c2cn(nc2)CCC)nc2c1cccc2
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C21H22F2N4O/c1-2-9-27-14-15(13-24-27)19-12-17(16-5-3-4-6-18(16)25-19)20(28)26-10-7-21(22,23)8-11-26/h3-6,12-14H,2,7-11H2,1H3
• InChIKey: FHZXUXVCMWLFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,4-difluoropiperidine-1-carbonyl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(4,4-difluoropiperidine-1-carbonyl)-2-(1-propylpyrazol-4-yl)quinoline
• 别名: 4-[(4,4-difluoropiperidin-1-yl)carbonyl]-2-(1-propyl-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): 3.838814
• LogD (pH = 7.4): 3.8388822
• Log P: 3.838883
• 摩尔折射率: 113.3939 cm^3
• 极化性: 40.832867 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4