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

• ChemBase编号: 825481
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: c1(nc2c(n1C1CCN(C(=O)CC)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H26FN3O3/c1-4-22(28)26-11-9-17(10-12-26)27-19-7-6-16(24)14-18(19)25-23(27)15-5-8-20(29-2)21(13-15)30-3/h5-8,13-14,17H,4,9-12H2,1-3H3
• InChIKey: PYXMWJXMVYYHSH-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}propan-1-one
• IUPAC传统名: 1-{4-[2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• 别名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-(1-propionyl-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): 3.176729
• LogD (pH = 7.4): 3.2879088
• Log P: 3.289546
• 摩尔折射率: 122.4588 cm^3
• 极化性: 44.80255 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: 2.75
• LOG S: -4.38
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2