2-{4-[4-(3,3-difluoropiperidine-1-carbonyl)-6-ethylquinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 409596
• 分子式: C22H24F2N4O2
• 平均质量: 414.4483664
• 单一同位素质量: 414.18673247
• SMILES: c1(C(=O)N2CC(F)(F)CCC2)c2c(nc(c3cn(nc3)CCO)c1)ccc(c2)CC
• Canonical SMILES: OCCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N1CCCC(C1)(F)F)CC
• InChI: InChI=1S/C22H24F2N4O2/c1-2-15-4-5-19-17(10-15)18(21(30)27-7-3-6-22(23,24)14-27)11-20(26-19)16-12-25-28(13-16)8-9-29/h4-5,10-13,29H,2-3,6-9,14H2,1H3
• InChIKey: LHOQFQMNGZLKDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3,3-difluoropiperidine-1-carbonyl)-6-ethylquinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[4-(3,3-difluoropiperidine-1-carbonyl)-6-ethylquinolin-2-yl]pyrazol-1-yl}ethanol
• 别名: 2-(4-{4-[(3,3-difluoropiperidin-1-yl)carbonyl]-6-ethylquinolin-2-yl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.395934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.03538
• LogD (pH = 7.4): 3.0354545
• Log P: 3.0354555
• 摩尔折射率: 120.7726 cm^3
• 极化性: 43.228283 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.87
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5