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

• ChemBase编号: 641031
• 分子式: C26H32FN3O3
• 平均质量: 453.5489832
• 单一同位素质量: 453.24277012
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(CC)CC)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)c1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C26H32FN3O3/c1-5-17(6-2)26(31)29-13-11-20(12-14-29)30-22-9-8-19(27)16-21(22)28-25(30)18-7-10-23(32-3)24(15-18)33-4/h7-10,15-17,20H,5-6,11-14H2,1-4H3
• InChIKey: VSJNPZRTXDSQRW-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-ethylbutan-1-one
• IUPAC传统名: 1-{4-[2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-ethylbutan-1-one
• 别名: 2-(3,4-dimethoxyphenyl)-1-[1-(2-ethylbutanoyl)-4-piperidinyl]-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.608852
• LogD (pH = 7.4): 4.720032
• Log P: 4.7216697
• 摩尔折射率: 136.2353 cm^3
• 极化性: 50.32773 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.41
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3