4-(4,4-difluoropiperidine-1-carbonyl)-7-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline

• ChemBase编号: 599692
• 分子式: C22H24F2N4O
• 平均质量: 398.4489664
• 单一同位素质量: 398.19181785
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N3CCC(CC3)(F)F)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCC(CC1)(F)F)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H24F2N4O/c1-14(2)28-13-16(12-25-28)19-11-18(17-5-4-15(3)10-20(17)26-19)21(29)27-8-6-22(23,24)7-9-27/h4-5,10-14H,6-9H2,1-3H3
• InChIKey: XZBHPBKZJXSLCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2462406
• LogD (pH = 7.4): 4.2463555
• Log P: 4.246357
• 摩尔折射率: 118.3299 cm^3
• 极化性: 42.59408 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: 3.2
• LOG S: -4.84
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3