2-[3-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 559225
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: N1(C(CN(Cc2cc(OCCO)ccc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C24H34N2O5/c1-29-23-13-20(14-24(15-23)30-2)17-26-8-7-25(18-21(26)6-9-27)16-19-4-3-5-22(12-19)31-11-10-28/h3-5,12-15,21,27-28H,6-11,16-18H2,1-2H3
• InChIKey: XDTVNKISUIGHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[3-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-4-[3-(2-hydroxyethoxy)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.040907
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.65401936
• LogD (pH = 7.4): 1.1022942
• Log P: 1.7527443
• 摩尔折射率: 121.7732 cm^3
• 极化性: 47.60595 Å^3
• 极化表面积: 74.63 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: 7
• 质子供体: 2
• Log P: 2.83
• LOG S: -0.79
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 9