1-{4-[2-(3,4-dimethoxyphenyl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 770581
• 分子式: C28H27F2N3O3
• 平均质量: 491.5290864
• 单一同位素质量: 491.20204818
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cc(F)ccc3)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)Cc1cccc(c1)F)ccc(c2)F
• InChI: InChI=1S/C28H27F2N3O3/c1-35-25-9-6-19(16-26(25)36-2)28-31-23-17-21(30)7-8-24(23)33(28)22-10-12-32(13-11-22)27(34)15-18-4-3-5-20(29)14-18/h3-9,14,16-17,22H,10-13,15H2,1-2H3
• InChIKey: IJOSMOADUZYFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(3,4-dimethoxyphenyl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3-fluorophenyl)ethanone
• 别名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-{1-[(3-fluorophenyl)acetyl]-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): 4.453235
• LogD (pH = 7.4): 4.5644145
• Log P: 4.566052
• 摩尔折射率: 142.7702 cm^3
• 极化性: 52.208862 Å^3
• 极化表面积: 56.59 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: 4.13
• LOG S: -5.83
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4