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

• ChemBase编号: 730874
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(C(CN(Cc2c(cc(cc2)OC)O)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(cc1O)OC
• InChI: InChI=1S/C18H30N2O3/c1-14(2)11-20-8-7-19(13-16(20)6-9-21)12-15-4-5-17(23-3)10-18(15)22/h4-5,10,14,16,21-22H,6-9,11-13H2,1-3H3
• InChIKey: JNRFUUMNAQGEMJ-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}-5-methoxyphenol
• IUPAC传统名: 2-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}-5-methoxyphenol
• 别名: 2-{[3-(2-hydroxyethyl)-4-isobutyl-1-piperazinyl]methyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.405066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2393525
• LogD (pH = 7.4): 0.3154459
• Log P: 1.1360254
• 摩尔折射率: 93.667 cm^3
• 极化性: 36.646725 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: -0.58
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5