1-[4-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]imidazolidin-2-one

• ChemBase编号: 328702
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: C1(=O)N(c2ccc(CN3CC(N(Cc4c(OCC)cccc4)CC3)CCO)cc2)CCN1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C25H34N4O3/c1-2-32-24-6-4-3-5-21(24)18-28-15-14-27(19-23(28)11-16-30)17-20-7-9-22(10-8-20)29-13-12-26-25(29)31/h3-10,23,30H,2,11-19H2,1H3,(H,26,31)
• InChIKey: XZVGROKWGSROOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[4-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]imidazolidin-2-one
• 别名: 1-(4-{[4-(2-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.42072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5629968
• LogD (pH = 7.4): 1.204809
• Log P: 1.9353788
• 摩尔折射率: 126.8864 cm^3
• 极化性: 49.07771 Å^3
• 极化表面积: 68.28 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: 2
• Log P: 2.77
• LOG S: -2.36
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 7