2-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 795442
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)C)OC)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C23H31FN2O3/c1-17-22(28-2)9-6-19(23(17)29-3)15-25-11-12-26(21(16-25)10-13-27)14-18-4-7-20(24)8-5-18/h4-9,21,27H,10-16H2,1-3H3
• InChIKey: JCSZWLGYXRHVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2,4-dimethoxy-3-methylbenzyl)-1-(4-fluorobenzyl)-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): 1.0011822
• LogD (pH = 7.4): 2.726945
• Log P: 3.256641
• 摩尔折射率: 114.2753 cm^3
• 极化性: 44.04469 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: 4.43
• LOG S: -2.08
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6