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

• ChemBase编号: 709162
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cc(O)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cccc(c1)O
• InChI: InChI=1S/C22H30N2O3/c1-2-27-22-9-4-3-7-19(22)16-24-12-11-23(17-20(24)10-13-25)15-18-6-5-8-21(26)14-18/h3-9,14,20,25-26H,2,10-13,15-17H2,1H3
• InChIKey: XSJAFCRLGAKAKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.430586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46560815
• LogD (pH = 7.4): 2.2068508
• Log P: 2.6390243
• 摩尔折射率: 109.284 cm^3
• 极化性: 42.563934 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: 3.56
• LOG S: -0.8
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6