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

• ChemBase编号: 384482
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: C1(=O)N(c2ccc(CN3CC(N(CC3)CCCc3ccccc3)CCO)cc2)CCN1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C25H34N4O2/c30-18-12-24-20-27(16-17-28(24)14-4-7-21-5-2-1-3-6-21)19-22-8-10-23(11-9-22)29-15-13-26-25(29)31/h1-3,5-6,8-11,24,30H,4,7,12-20H2,(H,26,31)
• InChIKey: RJDOYZNLSAFNHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.420725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6335105
• LogD (pH = 7.4): 1.0346557
• Log P: 2.469472
• 摩尔折射率: 125.0306 cm^3
• 极化性: 48.33591 Å^3
• 极化表面积: 59.05 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: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.43
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 9