2-ethoxy-6-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 844711
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N1(C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C20H28N2O3S/c1-2-25-19-5-3-4-17(20(19)24)13-21-8-9-22(18(14-21)6-10-23)12-16-7-11-26-15-16/h3-5,7,11,15,18,23-24H,2,6,8-10,12-14H2,1H3
• InChIKey: VOUMDVDAFHYTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}phenol
• 别名: 2-ethoxy-6-{[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.287732
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16101828
• LogD (pH = 7.4): 1.5963706
• Log P: 2.263013
• 摩尔折射率: 106.3898 cm^3
• 极化性: 41.20702 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: 3.08
• LOG S: -1.58
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6