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

• ChemBase编号: 659256
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(C)(C)C)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)C(C)(C)C)ccc(c2)F
• InChI: InChI=1S/C25H30FN3O3/c1-25(2,3)24(30)28-12-10-18(11-13-28)29-20-8-7-17(26)15-19(20)27-23(29)16-6-9-21(31-4)22(14-16)32-5/h6-9,14-15,18H,10-13H2,1-5H3
• InChIKey: OJKIWFFQOOFSGR-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}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{4-[2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzodiazol-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 2-(3,4-dimethoxyphenyl)-1-[1-(2,2-dimethylpropanoyl)-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): 4.2757287
• LogD (pH = 7.4): 4.3869095
• Log P: 4.3885465
• 摩尔折射率: 131.5343 cm^3
• 极化性: 48.48564 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: 3.46
• LOG S: -4.54
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3