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

• ChemBase编号: 326411
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(C(CN(CC1)CCC=C(C)C)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCC=C(C)C)CCN1Cc1ccc(cc1)C
• InChI: InChI=1S/C20H32N2O/c1-17(2)5-4-11-21-12-13-22(20(16-21)10-14-23)15-19-8-6-18(3)7-9-19/h5-9,20,23H,4,10-16H2,1-3H3
• InChIKey: XAAAXFRBOSNQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methylpent-3-en-1-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(4-methylpent-3-en-1-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(4-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18625279
• LogD (pH = 7.4): 1.8119718
• Log P: 3.3547156
• 摩尔折射率: 100.3931 cm^3
• 极化性: 38.784634 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.66
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7