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

• ChemBase编号: 514312
• 分子式: C26H35ClN4O4S
• 平均质量: 535.0985
• 单一同位素质量: 534.2067543
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1c(c(Cl)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1cccc(c1C)Cl)CC1CCC(=O)N1
• InChI: InChI=1S/C26H35ClN4O4S/c1-20-24(27)7-4-8-25(20)36(33,34)31-13-11-30(12-14-31)15-16-35-23-6-3-5-21(17-23)18-29(2)19-22-9-10-26(32)28-22/h3-8,17,22H,9-16,18-19H2,1-2H3,(H,28,32)
• InChIKey: WEYBVDGYXUBWEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(3-{2-[4-(3-chloro-2-methylbenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[(3-{2-[4-(3-chloro-2-methylbenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 5-{[[3-(2-{4-[(3-chloro-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): -0.38797766
• LogD (pH = 7.4): 1.9276183
• Log P: 2.8852935
• 摩尔折射率: 142.9594 cm^3
• 极化性: 56.26754 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: 4.28
• LOG S: -1.84
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 9