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

• ChemBase编号: 432395
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(CN2CC(N(Cc3ccc(cc3)C)CC2)CCO)c(O)cccc1OC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1c(O)cccc1OC
• InChI: InChI=1S/C22H30N2O3/c1-17-6-8-18(9-7-17)14-24-12-11-23(15-19(24)10-13-25)16-20-21(26)4-3-5-22(20)27-2/h3-9,19,25-26H,10-16H2,1-2H3
• InChIKey: RURXBKSNOOAZQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.990596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15521942
• LogD (pH = 7.4): 1.8840361
• Log P: 2.3612642
• 摩尔折射率: 109.5766 cm^3
• 极化性: 42.4862 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: 3.66
• LOG S: -1.82
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6