4-{[3-(2-hydroxyethyl)-4-(propan-2-yl)piperazin-1-yl]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 469873
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)OC)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C18H30N2O4/c1-13(2)20-7-6-19(12-15(20)5-8-21)11-14-9-16(23-3)18(22)17(10-14)24-4/h9-10,13,15,21-22H,5-8,11-12H2,1-4H3
• InChIKey: STLIZOBCHRSGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-hydroxyethyl)-4-(propan-2-yl)piperazin-1-yl]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[3-(2-hydroxyethyl)-4-isopropylpiperazin-1-yl]methyl}-2,6-dimethoxyphenol
• 别名: 4-{[3-(2-hydroxyethyl)-4-isopropyl-1-piperazinyl]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.44315
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7099333
• LogD (pH = 7.4): -0.023600811
• Log P: 0.97991294
• 摩尔折射率: 95.5534 cm^3
• 极化性: 37.328434 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 1.8
• LOG S: 0.09
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 4