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

• ChemBase编号: 507300
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: c1(C(=O)N2CC(F)(F)CCC2)c2c(nc(c3c[nH]nc3)c1)c(c(cc2)C)C
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)C)c1c[nH]nc1)N1CCCC(C1)(F)F
• InChI: InChI=1S/C20H20F2N4O/c1-12-4-5-15-16(19(27)26-7-3-6-20(21,22)11-26)8-17(14-9-23-24-10-14)25-18(15)13(12)2/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,23,24)
• InChIKey: GGUPFICYDZUPLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.398072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6706016
• LogD (pH = 7.4): 3.670728
• Log P: 3.6707342
• 摩尔折射率: 99.7045 cm^3
• 极化性: 38.91886 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.69
• LOG S: -5.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2