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

• ChemBase编号: 416567
• 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(Cc2c(c(OC)ccc2)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C24H34N2O4/c1-4-30-22-10-6-5-8-19(22)17-26-14-13-25(18-21(26)12-15-27)16-20-9-7-11-23(28-2)24(20)29-3/h5-11,21,27H,4,12-18H2,1-3H3
• InChIKey: VFNLBKKLXIXSEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58305115
• LogD (pH = 7.4): 2.2985935
• Log P: 2.7996542
• 摩尔折射率: 120.2295 cm^3
• 极化性: 46.990307 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.88
• LOG S: -1.05
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6