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

• ChemBase编号: 689734
• 分子式: C27H25F2N3O3
• 平均质量: 477.5025064
• 单一同位素质量: 477.18639812
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3cc(F)ccc3)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)c1cccc(c1)F)ccc(c2)F
• InChI: InChI=1S/C27H25F2N3O3/c1-34-24-9-6-17(15-25(24)35-2)26-30-22-16-20(29)7-8-23(22)32(26)21-10-12-31(13-11-21)27(33)18-4-3-5-19(28)14-18/h3-9,14-16,21H,10-13H2,1-2H3
• InChIKey: UEROTGUQCJIHSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4730697
• LogD (pH = 7.4): 4.5842495
• Log P: 4.5858865
• 摩尔折射率: 138.7188 cm^3
• 极化性: 50.15617 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -6.07
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3