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

• ChemBase编号: 368006
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: N1(C(CN(Cc2ccc(OC(C)C)cc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C25H36N2O4/c1-19(2)31-23-7-5-20(6-8-23)16-26-10-11-27(22(18-26)9-12-28)17-21-13-24(29-3)15-25(14-21)30-4/h5-8,13-15,19,22,28H,9-12,16-18H2,1-4H3
• InChIKey: FYWAUZBYVZFDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-{[4-(propan-2-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(4-isopropoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(4-isopropoxybenzyl)-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): 0.7917619
• LogD (pH = 7.4): 2.5507019
• Log P: 3.2162292
• 摩尔折射率: 124.6483 cm^3
• 极化性: 48.831295 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: 4.54
• LOG S: -1.89
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7