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

• ChemBase编号: 782780
• 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(Cc2ccc(cc2)O)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H32N2O3/c1-17-18(2)23(28-3)9-6-20(17)15-25-12-11-24(16-21(25)10-13-26)14-19-4-7-22(27)8-5-19/h4-9,21,26-27H,10-16H2,1-3H3
• InChIKey: RJKXEBVMISEJOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.524506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6786903
• LogD (pH = 7.4): 2.4397273
• Log P: 3.263669
• 摩尔折射率: 114.6178 cm^3
• 极化性: 44.252266 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: -1.49
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6