1-(4-{4-[4-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl}phenyl)pyrrolidin-2-one

• ChemBase编号: 594049
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(C(=O)CCC1)c1ccc(N2CCC(N3CCN(CC3)CC(C)C)CC2)cc1
• Canonical SMILES: CC(CN1CCN(CC1)C1CCN(CC1)c1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C23H36N4O/c1-19(2)18-24-14-16-26(17-15-24)21-9-12-25(13-10-21)20-5-7-22(8-6-20)27-11-3-4-23(27)28/h5-8,19,21H,3-4,9-18H2,1-2H3
• InChIKey: LCSWUXNWKLJVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[4-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl}phenyl)pyrrolidin-2-one
• IUPAC传统名: 1-(4-{4-[4-(2-methylpropyl)piperazin-1-yl]piperidin-1-yl}phenyl)pyrrolidin-2-one
• 别名: 1-{4-[4-(4-isobutylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7439552
• LogD (pH = 7.4): 0.8248981
• Log P: 2.528298
• 摩尔折射率: 116.6062 cm^3
• 极化性: 44.847088 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.34
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5