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

• ChemBase编号: 374496
• 分子式: C26H27ClF3N3O3
• 平均质量: 521.9590896
• 单一同位素质量: 521.16930408
• SMILES: c1(nc2c(n1C1CCN(C(=O)COc3c(cc(cc3)Cl)C)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C26H27ClF3N3O3/c1-16-13-18(27)5-7-22(16)36-15-24(34)32-10-8-19(9-11-32)33-21-6-4-17(26(28,29)30)14-20(21)31-25(33)23-3-2-12-35-23/h4-7,13-14,19,23H,2-3,8-12,15H2,1H3
• InChIKey: FYAKPYWUDIHTBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.584991
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7909575
• LogD (pH = 7.4): 4.815473
• Log P: 4.8157954
• 摩尔折射率: 129.5497 cm^3
• 极化性: 50.279915 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.66
• LOG S: -7.36
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5