4-(3,3-difluoropiperidine-1-carbonyl)-6-ethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 502320
• 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)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCCC(C1)(F)F
• InChI: InChI=1S/C21H22F2N4O/c1-3-14-5-6-18-16(9-14)17(10-19(25-18)15-11-24-26(2)12-15)20(28)27-8-4-7-21(22,23)13-27/h5-6,9-12H,3-4,7-8,13H2,1-2H3
• InChIKey: ITELFGGTEREJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-difluoropiperidine-1-carbonyl)-6-ethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(3,3-difluoropiperidine-1-carbonyl)-6-ethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(3,3-difluoropiperidin-1-yl)carbonyl]-6-ethyl-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): 3.7254777
• LogD (pH = 7.4): 3.7255564
• Log P: 3.7255573
• 摩尔折射率: 114.4803 cm^3
• 极化性: 40.754242 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.24
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3