2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 628527
• 分子式: C31H31F4N5O3
• 平均质量: 597.6031528
• 单一同位素质量: 597.23630276
• SMILES: c1(nonc1C)CN(Cc1cc(c2ccc(cc2)F)ccc1OCC(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)c1ccc(cc1)F
• InChI: InChI=1S/C31H31F4N5O3/c1-21-28(37-43-36-21)19-38(2)18-24-16-23(22-6-9-26(32)10-7-22)8-11-29(24)42-20-30(41)40-14-12-39(13-15-40)27-5-3-4-25(17-27)31(33,34)35/h3-11,16-17H,12-15,18-20H2,1-2H3
• InChIKey: INSSMELPCDYQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethanone
• 别名: 1-[4'-fluoro-4-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethoxy)-3-biphenylyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.562319
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.126292
• LogD (pH = 7.4): 4.787244
• Log P: 4.80754
• 摩尔折射率: 155.6915 cm^3
• 极化性: 58.40288 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.0
• LOG S: -6.37
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 9