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

• ChemBase编号: 440615
• 分子式: C29H36N4O4S
• 平均质量: 536.68554
• 单一同位素质量: 536.24572665
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1cc2c(cc1)cccc2
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cccc2)CC1CCC(=O)N1
• InChI: InChI=1S/C29H36N4O4S/c1-31(22-26-10-12-29(34)30-26)21-23-5-4-8-27(19-23)37-18-17-32-13-15-33(16-14-32)38(35,36)28-11-9-24-6-2-3-7-25(24)20-28/h2-9,11,19-20,26H,10,12-18,21-22H2,1H3,(H,30,34)
• InChIKey: LVMJZZQAYBWDGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(3-{2-[4-(naphthalene-2-sulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({methyl[(3-{2-[4-(naphthalene-2-sulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• 别名: 5-{[methyl(3-{2-[4-(2-naphthylsulfonyl)-1-piperazinyl]ethoxy}benzyl)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): -0.5190025
• LogD (pH = 7.4): 1.7994945
• Log P: 2.7573042
• 摩尔折射率: 149.5636 cm^3
• 极化性: 60.119453 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: 4.24
• LOG S: -2.39
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 9