5-{[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 527796
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)O)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C21H28N2O3/c1-26-21-8-7-18(13-20(21)25)14-22-10-11-23(19(16-22)9-12-24)15-17-5-3-2-4-6-17/h2-8,13,19,24-25H,9-12,14-16H2,1H3
• InChIKey: YWWHDKSKGXJRNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-{[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenol
• 别名: 5-{[4-benzyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.865225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2944073
• LogD (pH = 7.4): 1.4738146
• Log P: 2.313405
• 摩尔折射率: 104.5354 cm^3
• 极化性: 40.721806 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -0.78
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6