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

• ChemBase编号: 642166
• 分子式: C27H38N4O6S
• 平均质量: 546.67882
• 单一同位素质量: 546.25120596
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C)OC
• InChI: InChI=1S/C27H38N4O6S/c1-29(20-22-7-10-27(32)28-22)19-21-5-4-6-24(17-21)37-16-15-30-11-13-31(14-12-30)38(33,34)26-18-23(35-2)8-9-25(26)36-3/h4-6,8-9,17-18,22H,7,10-16,19-20H2,1-3H3,(H,28,32)
• InChIKey: BFYQCVVOTOVYFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-{2-[4-(2,5-dimethoxybenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[(3-{2-[4-(2,5-dimethoxybenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 5-{[[3-(2-{4-[(2,5-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): -1.7684562
• LogD (pH = 7.4): 0.49699107
• Log P: 1.452485
• 摩尔折射率: 146.0398 cm^3
• 极化性: 57.67848 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: 2.71
• LOG S: -0.91
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 9