2-ethoxy-4-{[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 396734
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)OCC)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C20H28N2O3S/c1-2-25-20-12-16(5-6-19(20)24)13-21-8-9-22(17(14-21)7-10-23)15-18-4-3-11-26-18/h3-6,11-12,17,23-24H,2,7-10,13-15H2,1H3
• InChIKey: YNCBXANLVPLPJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9244795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07591244
• LogD (pH = 7.4): 1.8489642
• Log P: 2.609474
• 摩尔折射率: 106.1739 cm^3
• 极化性: 41.20942 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 3.13
• LOG S: -1.3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6