1-{2-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 616747
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: N1(C(=O)CCC1)CCNCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCN1CCCC1=O)O
• InChI: InChI=1S/C22H36N4O3/c1-2-24-11-13-25(14-12-24)17-20(27)18-29-21-6-3-5-19(15-21)16-23-8-10-26-9-4-7-22(26)28/h3,5-6,15,20,23,27H,2,4,7-14,16-18H2,1H3
• InChIKey: CICSUUXYYLNYKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.2887974
• LogD (pH = 7.4): -1.9721075
• Log P: 0.43870232
• 摩尔折射率: 115.7351 cm^3
• 极化性: 45.415993 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.29
• LOG S: 0.05
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 10