2-(3-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 842223
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(CN(Cc2cc(OCCO)ccc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C20H32N2O3/c1-17(2)6-8-22-10-9-21(16-19(22)7-11-23)15-18-4-3-5-20(14-18)25-13-12-24/h3-6,14,19,23-24H,7-13,15-16H2,1-2H3
• InChIKey: NJXAFCOASJERIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-[4-[3-(2-hydroxyethoxy)benzyl]-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.040907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0812205
• LogD (pH = 7.4): 0.68523246
• Log P: 1.7048597
• 摩尔折射率: 103.3524 cm^3
• 极化性: 40.107975 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -0.83
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9