5-{[methyl({[3-(2-{4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 826599
• 分子式: C27H33F3N4O3
• 平均质量: 518.5711296
• 单一同位素质量: 518.2504756
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccccc1C(F)(F)F)CC1CCC(=O)N1
• InChI: InChI=1S/C27H33F3N4O3/c1-32(19-21-9-10-25(35)31-21)18-20-5-4-6-22(17-20)37-16-15-33-11-13-34(14-12-33)26(36)23-7-2-3-8-24(23)27(28,29)30/h2-8,17,21H,9-16,18-19H2,1H3,(H,31,35)
• InChIKey: ZFYWHIPDLFDKPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({[3-(2-{4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[methyl({[3-(2-{4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 5-({methyl[3-(2-{4-[2-(trifluoromethyl)benzoyl]-1-piperazinyl}ethoxy)benzyl]amino}methyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8554188
• LogD (pH = 7.4): 1.896358
• Log P: 2.8902855
• 摩尔折射率: 136.0076 cm^3
• 极化性: 51.191654 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -2.53
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9