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

• ChemBase编号: 433487
• 分子式: C25H33ClN4O4S
• 平均质量: 521.07192
• 单一同位素质量: 520.19110424
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl)CC1CCC(=O)N1
• InChI: InChI=1S/C25H33ClN4O4S/c1-28(19-22-7-10-25(31)27-22)18-20-3-2-4-23(17-20)34-16-15-29-11-13-30(14-12-29)35(32,33)24-8-5-21(26)6-9-24/h2-6,8-9,17,22H,7,10-16,18-19H2,1H3,(H,27,31)
• InChIKey: KQHSKHCVZBEMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-{2-[4-(4-chlorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[(3-{2-[4-(4-chlorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 5-{[[3-(2-{4-[(4-chlorophenyl)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): -0.90482336
• LogD (pH = 7.4): 1.4140451
• Log P: 2.3718722
• 摩尔折射率: 137.9182 cm^3
• 极化性: 54.50914 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: 3.78
• LOG S: -1.96
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 9