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

• ChemBase编号: 343159
• 分子式: C30H38FN5O3
• 平均质量: 535.6528232
• 单一同位素质量: 535.29586832
• SMILES: c1(nonc1C)CN(Cc1cc(c2ccc(cc2)F)ccc1OCC(=O)N1CCN(CC1)C1CCCCC1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCN(CC1)C1CCCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C30H38FN5O3/c1-22-28(33-39-32-22)20-34(2)19-25-18-24(23-8-11-26(31)12-9-23)10-13-29(25)38-21-30(37)36-16-14-35(15-17-36)27-6-4-3-5-7-27/h8-13,18,27H,3-7,14-17,19-21H2,1-2H3
• InChIKey: BJROUJUDCHJFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]ethan-1-one
• IUPAC传统名: 1-(4-cyclohexylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]ethanone
• 别名: ({4-[2-(4-cyclohexyl-1-piperazinyl)-2-oxoethoxy]-4'-fluoro-3-biphenylyl}methyl)methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 16.562574
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.603884
• LogD (pH = 7.4): 3.0359812
• Log P: 3.837842
• 摩尔折射率: 150.2335 cm^3
• 极化性: 58.48482 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.26
• LOG S: -3.67
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 9