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

• ChemBase编号: 859592
• 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)c2c(nc(c3cn(nc3)C)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C21H22F2N4O/c1-3-14-4-5-18-16(10-14)17(11-19(25-18)15-12-24-26(2)13-15)20(28)27-8-6-21(22,23)7-9-27/h4-5,10-13H,3,6-9H2,1-2H3
• InChIKey: LDMORWKZDUQWTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,4-difluoropiperidine-1-carbonyl)-6-ethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(4,4-difluoropiperidine-1-carbonyl)-6-ethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(4,4-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): 3.9174619
• LogD (pH = 7.4): 3.9175417
• Log P: 3.9175427
• 摩尔折射率: 113.7635 cm^3
• 极化性: 40.753998 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: 2.89
• LOG S: -4.47
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3