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

• ChemBase编号: 729970
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2c(ccc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C23H32N2O3/c1-18-6-4-5-7-19(18)16-25-12-11-24(17-21(25)10-13-26)15-20-14-22(27-2)8-9-23(20)28-3/h4-9,14,21,26H,10-13,15-17H2,1-3H3
• InChIKey: NTIHTWZTNDWIIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2,5-dimethoxybenzyl)-1-(2-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): 0.2762543
• LogD (pH = 7.4): 2.034911
• Log P: 3.113939
• 摩尔折射率: 114.0589 cm^3
• 极化性: 44.402386 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: 4.23
• LOG S: -1.51
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6