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

• ChemBase编号: 617574
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C21H34N2O3/c1-16(2)8-10-23-12-11-22(15-19(23)9-13-24)14-18-6-7-20(25-4)17(3)21(18)26-5/h6-8,19,24H,9-15H2,1-5H3
• InChIKey: VSKPUHDVOJXOGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,4-dimethoxy-3-methylbenzyl)-1-(3-methyl-2-buten-1-yl)-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): 0.070524804
• LogD (pH = 7.4): 1.8443907
• Log P: 2.750712
• 摩尔折射率: 108.5645 cm^3
• 极化性: 41.932697 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: 4.2
• LOG S: -1.71
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6