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

• ChemBase编号: 428176
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(C)C)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)C(C)C)ccc(c2)F
• InChI: InChI=1S/C24H28FN3O2/c1-16(2)24(29)27-12-10-19(11-13-27)28-21-9-8-18(25)15-20(21)26-23(28)14-17-6-4-5-7-22(17)30-3/h4-9,15-16,19H,10-14H2,1-3H3
• InChIKey: KXIMNWLLZPVDEV-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-methylpropan-1-one
• IUPAC传统名: 1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazol-1-yl}piperidin-1-yl)-2-methylpropan-1-one
• 别名: 5-fluoro-1-(1-isobutyryl-4-piperidinyl)-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): 3.5590324
• LogD (pH = 7.4): 3.9153583
• Log P: 3.922838
• 摩尔折射率: 114.6311 cm^3
• 极化性: 45.217194 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: 3.22
• LOG S: -5.2
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3