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

• ChemBase编号: 433242
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)O)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C17H28N2O3/c1-13(2)19-8-7-18(12-15(19)6-9-20)11-14-4-5-17(22-3)16(21)10-14/h4-5,10,13,15,20-21H,6-9,11-12H2,1-3H3
• InChIKey: DGGYSZHTXPEXGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.897621
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5754268
• LogD (pH = 7.4): 0.103039116
• Log P: 1.2357026
• 摩尔折射率: 89.0902 cm^3
• 极化性: 34.805862 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: 0.07
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 4