2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 703942
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(CN(Cc2cc(OC)ccc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H32N2O3/c1-18-13-20(7-8-23(18)28-3)16-25-11-10-24(17-21(25)9-12-26)15-19-5-4-6-22(14-19)27-2/h4-8,13-14,21,26H,9-12,15-17H2,1-3H3
• InChIKey: VKRWFKKSEAFEIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3-methoxybenzyl)-1-(4-methoxy-3-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): 0.46745884
• LogD (pH = 7.4): 2.242175
• Log P: 3.113939
• 摩尔折射率: 114.0589 cm^3
• 极化性: 44.403534 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: 4.11
• LOG S: -1.4
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6