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

• ChemBase编号: 394771
• 分子式: C23H38N4O4
• 平均质量: 434.57222
• 单一同位素质量: 434.28930572
• SMILES: N1(C(=O)CCC1)CCNCc1cc(c(OCC(CN2CCN(CC2)CC)O)cc1)OC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCCN1CCCC1=O)O
• InChI: InChI=1S/C23H38N4O4/c1-3-25-11-13-26(14-12-25)17-20(28)18-31-21-7-6-19(15-22(21)30-2)16-24-8-10-27-9-4-5-23(27)29/h6-7,15,20,24,28H,3-5,8-14,16-18H2,1-2H3
• InChIKey: MWXSWRPFFHETTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078744
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.390041
• LogD (pH = 7.4): -2.0360577
• Log P: 0.28103104
• 摩尔折射率: 122.1983 cm^3
• 极化性: 47.938602 Å^3
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.03
• LOG S: 0.09
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 10