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

• ChemBase编号: 431708
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C24H34N2O3/c1-4-29-24-8-6-5-7-21(24)17-26-13-12-25(18-22(26)11-14-27)16-20-9-10-23(28-3)19(2)15-20/h5-10,15,22,27H,4,11-14,16-18H2,1-3H3
• InChIKey: ULCQMUGVIUTXMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94422674
• LogD (pH = 7.4): 2.7144759
• Log P: 3.470747
• 摩尔折射率: 118.8075 cm^3
• 极化性: 46.248 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -1.36
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6