2-(4-methoxyphenoxy)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 696535
• 分子式: C26H28F3N3O4
• 平均质量: 503.5134296
• 单一同位素质量: 503.20319105
• SMILES: c1(nc2c(n1C1CCN(C(=O)COc3ccc(cc3)OC)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C26H28F3N3O4/c1-34-19-5-7-20(8-6-19)36-16-24(33)31-12-10-18(11-13-31)32-22-9-4-17(26(27,28)29)15-21(22)30-25(32)23-3-2-14-35-23/h4-9,15,18,23H,2-3,10-14,16H2,1H3
• InChIKey: ITOUCZXBYKSOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxy)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-methoxyphenoxy)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(4-methoxyphenoxy)acetyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 16.58545
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5158203
• LogD (pH = 7.4): 3.540336
• Log P: 3.5406582
• 摩尔折射率: 126.1669 cm^3
• 极化性: 49.15108 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.68
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5