2-[4-(2,2-dimethylpropyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 327390
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)CC(C)(C)C
• InChI: InChI=1S/C21H36N2O2/c1-16-17(2)20(25-6)8-7-18(16)13-23-11-10-22(15-21(3,4)5)14-19(23)9-12-24/h7-8,19,24H,9-15H2,1-6H3
• InChIKey: HQMAHIONGBDGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,2-dimethylpropyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,2-dimethylpropyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(2,2-dimethylpropyl)-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50613946
• LogD (pH = 7.4): 2.1236565
• Log P: 3.6828625
• 摩尔折射率: 106.1666 cm^3
• 极化性: 41.4326 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -1.9
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6