1-{1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 406160
• 分子式: C30H27F4N3O2
• 平均质量: 537.5478928
• 单一同位素质量: 537.20394
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3ccc(c4cc(F)ccc4)cc3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C30H27F4N3O2/c31-23-4-1-3-21(17-23)19-6-8-20(9-7-19)29(38)36-14-12-24(13-15-36)37-26-11-10-22(30(32,33)34)18-25(26)35-28(37)27-5-2-16-39-27/h1,3-4,6-11,17-18,24,27H,2,5,12-16H2
• InChIKey: ZDBVARUXRKOVCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-{1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-{1-[(3'-fluoro-4-biphenylyl)carbonyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.800689
• LogD (pH = 7.4): 5.8252053
• Log P: 5.8255277
• 摩尔折射率: 139.7647 cm^3
• 极化性: 54.403057 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -9.2
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4