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

• ChemBase编号: 777898
• 分子式: C26H32FN3O2
• 平均质量: 437.5495832
• 单一同位素质量: 437.2478555
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(CC)CC)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)n1c(Cc2ccccc2OC)nc2c1ccc(c2)F)CC
• InChI: InChI=1S/C26H32FN3O2/c1-4-18(5-2)26(31)29-14-12-21(13-15-29)30-23-11-10-20(27)17-22(23)28-25(30)16-19-8-6-7-9-24(19)32-3/h6-11,17-18,21H,4-5,12-16H2,1-3H3
• InChIKey: XVPXDMWJLDJVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 2-ethyl-1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazol-1-yl}piperidin-1-yl)butan-1-one
• 别名: 1-[1-(2-ethylbutanoyl)-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): 4.448169
• LogD (pH = 7.4): 4.804496
• Log P: 4.811975
• 摩尔折射率: 123.8331 cm^3
• 极化性: 48.90191 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.36
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4