1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 792980
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC(CC1)(O)c1cccnc1)C
• InChI: InChI=1S/C21H20FN3O2/c1-14-11-18(17-5-4-16(22)12-19(17)24-14)20(26)25-9-6-21(27,7-10-25)15-3-2-8-23-13-15/h2-5,8,11-13,27H,6-7,9-10H2,1H3
• InChIKey: PAUWXUPPCRSHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.78553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3959635
• LogD (pH = 7.4): 1.450838
• Log P: 1.451594
• 摩尔折射率: 99.7286 cm^3
• 极化性: 38.98056 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.73
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2