2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-6-fluoroquinoline

• ChemBase编号: 428322
• 分子式: C24H25FN2O3
• 平均质量: 408.4653032
• 单一同位素质量: 408.18492089
• SMILES: C(=O)(C1CN(Cc2nc3c(cc(cc3)F)cc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C24H25FN2O3/c1-29-22-10-6-17(13-23(22)30-2)24(28)18-4-3-11-27(14-18)15-20-8-5-16-12-19(25)7-9-21(16)26-20/h5-10,12-13,18H,3-4,11,14-15H2,1-2H3
• InChIKey: IIIKFWNUJUYXDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-6-fluoroquinoline
• IUPAC传统名: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-6-fluoroquinoline
• 别名: (3,4-dimethoxyphenyl){1-[(6-fluoro-2-quinolinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.539621
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3375382
• LogD (pH = 7.4): 3.7804468
• Log P: 3.9643857
• 摩尔折射率: 113.1876 cm^3
• 极化性: 44.957577 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: 4.12
• LOG S: -3.61
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4