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

• ChemBase编号: 496558
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cc(c(cc2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H36N2O4/c1-18-19(2)23(29-3)9-7-21(18)16-27-12-11-26(17-22(27)10-13-28)15-20-6-8-24(30-4)25(14-20)31-5/h6-9,14,22,28H,10-13,15-17H2,1-5H3
• InChIKey: MWXUSEVBZSBWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-dimethoxyphenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,4-dimethoxyphenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3,4-dimethoxybenzyl)-1-(4-methoxy-2,3-dimethylbenzyl)-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): 0.7484176
• LogD (pH = 7.4): 2.520421
• Log P: 3.4696891
• 摩尔折射率: 125.5633 cm^3
• 极化性: 48.678444 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: 4.25
• LOG S: -1.32
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6