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

• ChemBase编号: 790460
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2c(cc(cc2)OC)O)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(cc1O)OC
• InChI: InChI=1S/C22H30N2O3/c1-17-5-3-4-6-18(17)15-24-11-10-23(16-20(24)9-12-25)14-19-7-8-21(27-2)13-22(19)26/h3-8,13,20,25-26H,9-12,14-16H2,1-2H3
• InChIKey: FJKLOTWIXMGNGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}-5-methoxyphenol
• IUPAC传统名: 2-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}-5-methoxyphenol
• 别名: 2-{[3-(2-hydroxyethyl)-4-(2-methylbenzyl)-1-piperazinyl]methyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.103253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.02684176
• LogD (pH = 7.4): 1.6609921
• Log P: 2.2933128
• 摩尔折射率: 109.5766 cm^3
• 极化性: 42.486214 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: 3.61
• LOG S: -1.29
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6