2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 764899
• 分子式: C28H28FN3O4
• 平均质量: 489.5380232
• 单一同位素质量: 489.20638461
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3ccc(cc3)OC)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H28FN3O4/c1-34-22-8-4-18(5-9-22)28(33)31-14-12-21(13-15-31)32-24-10-7-20(29)17-23(24)30-27(32)19-6-11-25(35-2)26(16-19)36-3/h4-11,16-17,21H,12-15H2,1-3H3
• InChIKey: CLPIKZJPINLDFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(4-methoxybenzoyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.172696
• LogD (pH = 7.4): 4.283876
• Log P: 4.2855134
• 摩尔折射率: 144.9656 cm^3
• 极化性: 53.012985 Å^3
• 极化表面积: 65.82 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: 6
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.48
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3