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

• ChemBase编号: 667985
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(C)(C)C)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)C(C)(C)C)ccc(c2)F
• InChI: InChI=1S/C25H30FN3O2/c1-25(2,3)24(30)28-13-11-19(12-14-28)29-21-10-9-18(26)16-20(21)27-23(29)15-17-7-5-6-8-22(17)31-4/h5-10,16,19H,11-15H2,1-4H3
• InChIKey: XJPOZXAUIRQDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazol-1-yl}piperidin-1-yl)-2,2-dimethylpropan-1-one
• 别名: 1-[1-(2,2-dimethylpropanoyl)-4-piperidinyl]-5-fluoro-2-(2-methoxybenzyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.115046
• LogD (pH = 7.4): 4.4713726
• Log P: 4.4788523
• 摩尔折射率: 119.1321 cm^3
• 极化性: 47.059387 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.18
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4