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

• ChemBase编号: 580523
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cc(OCCO)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C24H34N2O4/c1-2-29-24-9-4-3-7-21(24)18-26-12-11-25(19-22(26)10-13-27)17-20-6-5-8-23(16-20)30-15-14-28/h3-9,16,22,27-28H,2,10-15,17-19H2,1H3
• InChIKey: FDSIPWSRTHPFSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[3-({4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[3-(2-hydroxyethoxy)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.040907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.17537177
• LogD (pH = 7.4): 1.5860916
• Log P: 2.2672236
• 摩尔折射率: 120.0586 cm^3
• 极化性: 46.931725 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.27
• LOG S: -0.76
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9