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

• ChemBase编号: 585094
• 分子式: C25H32F2N4O4S
• 平均质量: 522.6077864
• 单一同位素质量: 522.21123296
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1cc(c(cc1)F)F
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1ccc(c(c1)F)F)CC1CCC(=O)N1
• InChI: InChI=1S/C25H32F2N4O4S/c1-29(18-20-5-8-25(32)28-20)17-19-3-2-4-21(15-19)35-14-13-30-9-11-31(12-10-30)36(33,34)22-6-7-23(26)24(27)16-22/h2-4,6-7,15-16,20H,5,8-14,17-18H2,1H3,(H,28,32)
• InChIKey: XWIDSRQUBHVTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-{2-[4-(3,4-difluorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[(3-{2-[4-(3,4-difluorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 5-{[[3-(2-{4-[(3,4-difluorophenyl)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): -1.1837006
• LogD (pH = 7.4): 1.0970975
• Log P: 2.0532315
• 摩尔折射率: 133.5462 cm^3
• 极化性: 52.02158 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: 3.28
• LOG S: -1.9
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 9