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

• ChemBase编号: 498463
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(CN(Cc2cc(O)ccc2)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cccc(c1)O
• InChI: InChI=1S/C21H28N2O2/c1-17-5-7-18(8-6-17)15-23-11-10-22(16-20(23)9-12-24)14-19-3-2-4-21(25)13-19/h2-8,13,20,24-25H,9-12,14-16H2,1H3
• InChIKey: ZJOKQAYSKQEYBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36861676
• LogD (pH = 7.4): 2.1336434
• Log P: 2.8989081
• 摩尔折射率: 103.1134 cm^3
• 极化性: 39.9849 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -1.36
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6