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

• ChemBase编号: 516453
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(C)C)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)C(C)C)ccc(c2)F
• InChI: InChI=1S/C24H28FN3O3/c1-15(2)24(29)27-11-9-18(10-12-27)28-20-7-6-17(25)14-19(20)26-23(28)16-5-8-21(30-3)22(13-16)31-4/h5-8,13-15,18H,9-12H2,1-4H3
• InChIKey: ITKFIJSTFYDBMR-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-methylpropan-1-one
• IUPAC传统名: 1-{4-[2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-(1-isobutyryl-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): 3.719715
• LogD (pH = 7.4): 3.830895
• Log P: 3.8325324
• 摩尔折射率: 127.0333 cm^3
• 极化性: 46.6439 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: 3.06
• LOG S: -4.6
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2