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

• ChemBase编号: 663495
• 分子式: C27H38N4O6S
• 平均质量: 546.67882
• 单一同位素质量: 546.25120596
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C
• InChI: InChI=1S/C27H38N4O6S/c1-29(20-22-7-10-27(32)28-22)19-21-5-4-6-23(17-21)37-16-15-30-11-13-31(14-12-30)38(33,34)24-8-9-25(35-2)26(18-24)36-3/h4-6,8-9,17-18,22H,7,10-16,19-20H2,1-3H3,(H,28,32)
• InChIKey: MCUFXRCDHYMQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-{2-[4-(3,4-dimethoxybenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[(3-{2-[4-(3,4-dimethoxybenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 5-{[[3-(2-{4-[(3,4-dimethoxyphenyl)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: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.8208342
• LogD (pH = 7.4): 0.49480757
• Log P: 1.452485
• 摩尔折射率: 146.0398 cm^3
• 极化性: 57.67762 Å^3
• 极化表面积: 100.65 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: 9
• 质子供体: 1
• Log P: 2.84
• LOG S: -1.0
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 9