2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methylpent-3-en-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 766244
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(CN(CC1)CCC=C(C)C)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCC=C(C)C)CCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C21H34N2O2/c1-17(2)6-5-10-22-11-12-23(20(16-22)9-13-24)15-19-7-8-21(25-4)18(3)14-19/h6-8,14,20,24H,5,9-13,15-16H2,1-4H3
• InChIKey: KKKWQIVVVZGRPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methylpent-3-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methylpent-3-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-4-(4-methyl-3-penten-1-yl)-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): 0.06265245
• LogD (pH = 7.4): 1.7114742
• Log P: 3.1970444
• 摩尔折射率: 106.8563 cm^3
• 极化性: 41.27446 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.81
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8