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

• ChemBase编号: 760849
• 分子式: C27H33F3N4O3
• 平均质量: 518.5711296
• 单一同位素质量: 518.2504756
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)C(F)(F)F)CC1CCC(=O)N1
• InChI: InChI=1S/C27H33F3N4O3/c1-32(19-23-9-10-25(35)31-23)18-20-3-2-4-24(17-20)37-16-15-33-11-13-34(14-12-33)26(36)21-5-7-22(8-6-21)27(28,29)30/h2-8,17,23H,9-16,18-19H2,1H3,(H,31,35)
• InChIKey: ULTIROGBAPNDCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({[3-(2-{4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[methyl({[3-(2-{4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 5-({methyl[3-(2-{4-[4-(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): -0.9174171
• LogD (pH = 7.4): 1.8883609
• Log P: 2.8902855
• 摩尔折射率: 136.0076 cm^3
• 极化性: 51.19036 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: -2.96
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9