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

• ChemBase编号: 427233
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(CN(Cc2c(O)cccc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccccc1O
• InChI: InChI=1S/C22H30N2O3/c1-17-13-18(7-8-22(17)27-2)14-24-11-10-23(16-20(24)9-12-25)15-19-5-3-4-6-21(19)26/h3-8,13,20,25-26H,9-12,14-16H2,1-2H3
• InChIKey: DWYWECVZSAFVLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.214462
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.05296353
• LogD (pH = 7.4): 1.6154284
• Log P: 2.2560248
• 摩尔折射率: 109.5766 cm^3
• 极化性: 42.486652 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: 3.48
• LOG S: -1.74
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6