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

• ChemBase编号: 653135
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: c1(CN2CC(N(CC(C)C)CC2)CCO)c(O)cccc1OC
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c(O)cccc1OC
• InChI: InChI=1S/C18H30N2O3/c1-14(2)11-20-9-8-19(12-15(20)7-10-21)13-16-17(22)5-4-6-18(16)23-3/h4-6,14-15,21-22H,7-13H2,1-3H3
• InChIKey: IQGOTHCQJZSXCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.384053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1874986
• LogD (pH = 7.4): 0.41180778
• Log P: 1.1933448
• 摩尔折射率: 93.667 cm^3
• 极化性: 36.64697 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: 2.83
• LOG S: -0.69
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5