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

• ChemBase编号: 412189
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(CN(Cc2ccc(cc2)OC)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H32N2O4/c1-27-21-6-4-18(5-7-21)15-24-9-10-25(20(17-24)8-11-26)16-19-12-22(28-2)14-23(13-19)29-3/h4-7,12-14,20,26H,8-11,15-17H2,1-3H3
• InChIKey: HGGVPCWNVXRXAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(4-methoxybenzyl)-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): 0.015328452
• LogD (pH = 7.4): 1.7747012
• Log P: 2.4428463
• 摩尔折射率: 115.4809 cm^3
• 极化性: 45.14564 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 3.7
• LOG S: -0.73
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6