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

• ChemBase编号: 356858
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: C1(=O)N(c2ccc(CN3CC(N(Cc4cscc4)CC3)CCO)cc2)CCN1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C21H28N4O2S/c26-11-5-20-15-23(9-10-24(20)14-18-6-12-28-16-18)13-17-1-3-19(4-2-17)25-8-7-22-21(25)27/h1-4,6,12,16,20,26H,5,7-11,13-15H2,(H,22,27)
• InChIKey: FGRYDPLHEHJGAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.42072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0899063
• LogD (pH = 7.4): 0.6844101
• Log P: 1.516684
• 摩尔折射率: 112.7804 cm^3
• 极化性: 43.371033 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.53
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 7