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

• ChemBase编号: 492464
• 分子式: C25H24FN3O4
• 平均质量: 449.4741632
• 单一同位素质量: 449.17508448
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3cocc3)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)c1cocc1)ccc(c2)F
• InChI: InChI=1S/C25H24FN3O4/c1-31-22-6-3-16(13-23(22)32-2)24-27-20-14-18(26)4-5-21(20)29(24)19-7-10-28(11-8-19)25(30)17-9-12-33-15-17/h3-6,9,12-15,19H,7-8,10-11H2,1-2H3
• InChIKey: CJBHGSWKIQGUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(furan-3-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(3-furoyl)-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): 3.4706132
• LogD (pH = 7.4): 3.5817928
• Log P: 3.58343
• 摩尔折射率: 131.0158 cm^3
• 极化性: 47.37403 Å^3
• 极化表面积: 69.73 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: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.94
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3