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

• ChemBase编号: 404828
• 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(Cc2cc(O)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cccc(c1)O
• InChI: InChI=1S/C23H32N2O3/c1-17-18(2)23(28-3)8-7-20(17)15-25-11-10-24(16-21(25)9-12-26)14-19-5-4-6-22(27)13-19/h4-8,13,21,26-27H,9-12,14-16H2,1-3H3
• InChIKey: NSCSYUUUVCTZCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.45211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7458865
• LogD (pH = 7.4): 2.5127373
• Log P: 3.259164
• 摩尔折射率: 114.6178 cm^3
• 极化性: 44.252296 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: 3.93
• LOG S: -1.51
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6