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

• ChemBase编号: 721942
• 分子式: C26H35FN4O4S
• 平均质量: 518.6439032
• 单一同位素质量: 518.23630484
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1cc(ccc1C)F
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1cc(F)ccc1C)CC1CCC(=O)N1
• InChI: InChI=1S/C26H35FN4O4S/c1-20-6-7-22(27)17-25(20)36(33,34)31-12-10-30(11-13-31)14-15-35-24-5-3-4-21(16-24)18-29(2)19-23-8-9-26(32)28-23/h3-7,16-17,23H,8-15,18-19H2,1-2H3,(H,28,32)
• InChIKey: GQAMRZZDBAEPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-{2-[4-(5-fluoro-2-methylbenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[(3-{2-[4-(5-fluoro-2-methylbenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 5-{[[3-(2-{4-[(5-fluoro-2-methylphenyl)sulfonyl]-1-piperazinyl}ethoxy)benzyl](methyl)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): -0.834922
• LogD (pH = 7.4): 1.4669011
• Log P: 2.423951
• 摩尔折射率: 138.371 cm^3
• 极化性: 54.06592 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 3.71
• LOG S: -1.63
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 9