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

• ChemBase编号: 463712
• 分子式: C18H15ClF2N4O
• 平均质量: 376.7877064
• 单一同位素质量: 376.09024524
• SMILES: c1(C(=O)N2CCC(CC2)(F)F)c2c(nc(c3c[nH]nc3)c1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)N1CCC(CC1)(F)F)c1c[nH]nc1
• InChI: InChI=1S/C18H15ClF2N4O/c19-12-1-2-13-14(17(26)25-5-3-18(20,21)4-6-25)8-15(24-16(13)7-12)11-9-22-23-10-11/h1-2,7-10H,3-6H2,(H,22,23)
• InChIKey: SHRKSWIYZSHYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.234312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4398656
• LogD (pH = 7.4): 3.4399142
• Log P: 3.4399214
• 摩尔折射率: 93.7101 cm^3
• 极化性: 37.300735 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: 2.57
• LOG S: -4.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2