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

• ChemBase编号: 324453
• 分子式: C25H36N2O5
• 平均质量: 444.56374
• 单一同位素质量: 444.26242226
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)OCC)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C25H36N2O5/c1-5-32-25-14-19(6-7-24(25)31-4)16-26-9-10-27(21(18-26)8-11-28)17-20-12-22(29-2)15-23(13-20)30-3/h6-7,12-15,21,28H,5,8-11,16-18H2,1-4H3
• InChIKey: ADBXCTMDZWBYHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.39607626
• LogD (pH = 7.4): 2.1194186
• Log P: 2.641983
• 摩尔折射率: 126.6927 cm^3
• 极化性: 49.504833 Å^3
• 极化表面积: 63.63 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: 1
• Log P: 3.97
• LOG S: -1.21
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 6