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

• ChemBase编号: 593401
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)O)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C15H24N2O3/c1-16-6-7-17(11-13(16)5-8-18)10-12-3-4-15(20-2)14(19)9-12/h3-4,9,13,18-19H,5-8,10-11H2,1-2H3
• InChIKey: XHPQTUPUOZMRAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.863541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9672905
• LogD (pH = 7.4): -0.19574629
• Log P: 0.599202
• 摩尔折射率: 79.9228 cm^3
• 极化性: 31.123127 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: 0.49
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 4