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

• ChemBase编号: 684094
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)C1CCC1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C1CCC1)CC1CCC(=O)N1
• InChI: InChI=1S/C24H36N4O3/c1-26(18-21-8-9-23(29)25-21)17-19-4-2-7-22(16-19)31-15-14-27-10-12-28(13-11-27)24(30)20-5-3-6-20/h2,4,7,16,20-21H,3,5-6,8-15,17-18H2,1H3,(H,25,29)
• InChIKey: KSSGGXGEELRXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[({3-[2-(4-cyclobutanecarbonylpiperazin-1-yl)ethoxy]phenyl}methyl)(methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[({3-[2-(4-cyclobutanecarbonylpiperazin-1-yl)ethoxy]phenyl}methyl)(methyl)amino]methyl}pyrrolidin-2-one
• 别名: 5-{[(3-{2-[4-(cyclobutylcarbonyl)-1-piperazinyl]ethoxy}benzyl)(methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5035086
• LogD (pH = 7.4): 0.36905533
• Log P: 1.3826275
• 摩尔折射率: 121.3636 cm^3
• 极化性: 47.43435 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -0.42
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9