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

• ChemBase编号: 388372
• 分子式: C28H35F3N4O3
• 平均质量: 532.5977096
• 单一同位素质量: 532.26612566
• SMILES: C(c1cc(CC(=O)N2CCN(CC2)CCOc2cc(CN(CC3NC(=O)CC3)C)ccc2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)Cc1cccc(c1)C(F)(F)F)CC1CCC(=O)N1
• InChI: InChI=1S/C28H35F3N4O3/c1-33(20-24-8-9-26(36)32-24)19-22-5-3-7-25(17-22)38-15-14-34-10-12-35(13-11-34)27(37)18-21-4-2-6-23(16-21)28(29,30)31/h2-7,16-17,24H,8-15,18-20H2,1H3,(H,32,36)
• InChIKey: XYLKEXVDZLAGDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({3-[2-(4-{2-[3-(trifluoromethyl)phenyl]acetyl}piperazin-1-yl)ethoxy]phenyl}methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[methyl({3-[2-(4-{2-[3-(trifluoromethyl)phenyl]acetyl}piperazin-1-yl)ethoxy]phenyl}methyl)amino]methyl}pyrrolidin-2-one
• 别名: 5-[(methyl{3-[2-(4-{[3-(trifluoromethyl)phenyl]acetyl}-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): -1.0786047
• LogD (pH = 7.4): 1.8461525
• Log P: 2.870451
• 摩尔折射率: 140.059 cm^3
• 极化性: 53.226234 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -2.85
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 10