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

• ChemBase编号: 738758
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(CN(Cc2cc(OC)ccc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H32N2O4/c1-27-21-6-4-5-18(11-21)15-24-8-9-25(20(17-24)7-10-26)16-19-12-22(28-2)14-23(13-19)29-3/h4-6,11-14,20,26H,7-10,15-17H2,1-3H3
• InChIKey: XSUJAURLEZYGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(3-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): 0.03332882
• LogD (pH = 7.4): 1.7900643
• Log P: 2.4428463
• 摩尔折射率: 115.4809 cm^3
• 极化性: 45.145676 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: -0.8
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6