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

• ChemBase编号: 352441
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C1(=O)N(c2ccc(CN3CC(N(CCC(C)C)CC3)CCO)cc2)CCN1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C21H34N4O2/c1-17(2)7-10-24-13-12-23(16-20(24)8-14-26)15-18-3-5-19(6-4-18)25-11-9-22-21(25)27/h3-6,17,20,26H,7-16H2,1-2H3,(H,22,27)
• InChIKey: CKWWAJQMLOGOJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.420726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6535202
• LogD (pH = 7.4): -0.14301367
• Log P: 1.6226871
• 摩尔折射率: 109.4842 cm^3
• 极化性: 42.493168 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.34
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 7