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

• ChemBase编号: 745090
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(CN(Cc2cc(cc(c2)OC)OC)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C23H32N2O3/c1-18-4-6-19(7-5-18)16-25-10-9-24(17-21(25)8-11-26)15-20-12-22(27-2)14-23(13-20)28-3/h4-7,12-14,21,26H,8-11,15-17H2,1-3H3
• InChIKey: LMQYPOFINDJNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-dimethoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-dimethoxybenzyl)-1-(4-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): 0.3936473
• LogD (pH = 7.4): 2.1656535
• Log P: 3.113939
• 摩尔折射率: 114.0589 cm^3
• 极化性: 44.402866 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -1.43
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6