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

• ChemBase编号: 352516
• 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)c3ccc(cc3)F)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)c1ccc(cc1)F)ccc(c2)F
• InChI: InChI=1S/C27H25F2N3O3/c1-34-24-10-5-18(15-25(24)35-2)26-30-22-16-20(29)8-9-23(22)32(26)21-11-13-31(14-12-21)27(33)17-3-6-19(28)7-4-17/h3-10,15-16,21H,11-14H2,1-2H3
• InChIKey: IWHJSHNVGLVKFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -6.08

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 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: 50.15546 Å^3
• 极化表面积: 56.59 Å^2