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

• ChemBase编号: 382347
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c1(C(=O)N2CC(F)(F)CCC2)c2c(nc(c3c[nH]nc3)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N1CCCC(C1)(F)F)c1c[nH]nc1
• InChI: InChI=1S/C19H18F2N4O2/c1-27-13-3-4-14-15(18(26)25-6-2-5-19(20,21)11-25)8-16(24-17(14)7-13)12-9-22-23-10-12/h3-4,7-10H,2,5-6,11H2,1H3,(H,22,23)
• InChIKey: CYNHPILGWQXPHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.253764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4860883
• LogD (pH = 7.4): 2.4862123
• Log P: 2.4862201
• 摩尔折射率: 96.0853 cm^3
• 极化性: 37.929604 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.44
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3