2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-8-fluoroquinoline

• ChemBase编号: 586118
• 分子式: C24H25FN2O3
• 平均质量: 408.4653032
• 单一同位素质量: 408.18492089
• SMILES: c1(C(=O)C2CN(Cc3nc4c(F)cccc4cc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C24H25FN2O3/c1-29-19-10-11-20(22(13-19)30-2)24(28)17-6-4-12-27(14-17)15-18-9-8-16-5-3-7-21(25)23(16)26-18/h3,5,7-11,13,17H,4,6,12,14-15H2,1-2H3
• InChIKey: BOXKXQLWBIXHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-8-fluoroquinoline
• IUPAC传统名: 2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-8-fluoroquinoline
• 别名: (2,4-dimethoxyphenyl){1-[(8-fluoro-2-quinolinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.207798
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8025007
• LogD (pH = 7.4): 3.895869
• Log P: 3.9643857
• 摩尔折射率: 113.1876 cm^3
• 极化性: 44.964134 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.37
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4