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

• ChemBase编号: 447161
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(CN(Cc2c(cc(cc2)OC)O)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1ccc(cc1O)OC
• InChI: InChI=1S/C22H30N2O3/c1-17-3-5-18(6-4-17)14-24-11-10-23(16-20(24)9-12-25)15-19-7-8-21(27-2)13-22(19)26/h3-8,13,20,25-26H,9-12,14-16H2,1-2H3
• InChIKey: WCNXSNJILUCASS-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}-5-methoxyphenol
• IUPAC传统名: 2-{[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl}-5-methoxyphenol
• 别名: 2-{[3-(2-hydroxyethyl)-4-(4-methylbenzyl)-1-piperazinyl]methyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.060726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.063698
• LogD (pH = 7.4): 1.7741684
• Log P: 2.3215866
• 摩尔折射率: 109.5766 cm^3
• 极化性: 42.48595 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: -1.63
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6