2-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}phenol

• ChemBase编号: 566243
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2c(O)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccccc1O
• InChI: InChI=1S/C23H32N2O3/c1-17-18(2)23(28-3)9-8-19(17)15-25-12-11-24(16-21(25)10-13-26)14-20-6-4-5-7-22(20)27/h4-9,21,26-27H,10-16H2,1-3H3
• InChIKey: IYPUZTZDZMAANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}phenol
• 别名: 2-{[3-(2-hydroxyethyl)-4-(4-methoxy-2,3-dimethylbenzyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.247453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42709082
• LogD (pH = 7.4): 2.0836644
• Log P: 2.7554715
• 摩尔折射率: 114.6178 cm^3
• 极化性: 44.252514 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.88
• LOG S: -1.81
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6