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

• ChemBase编号: 579992
• 分子式: C26H33F3N4O4S
• 平均质量: 554.6248296
• 单一同位素质量: 554.21746122
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)CC1CCC(=O)N1
• InChI: InChI=1S/C26H33F3N4O4S/c1-31(19-22-7-10-25(34)30-22)18-20-3-2-4-23(17-20)37-16-15-32-11-13-33(14-12-32)38(35,36)24-8-5-21(6-9-24)26(27,28)29/h2-6,8-9,17,22H,7,10-16,18-19H2,1H3,(H,30,34)
• InChIKey: IOTVGCAKATZSTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6312337
• LogD (pH = 7.4): 1.6878394
• Log P: 2.645676
• 摩尔折射率: 139.0871 cm^3
• 极化性: 53.68693 Å^3
• 极化表面积: 82.19 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: 7
• 质子供体: 1
• Log P: 3.95
• LOG S: -2.68
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 9