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

• ChemBase编号: 759862
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(CN(Cc2ccc(cc2)O)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H30N2O3/c1-17-13-19(5-8-22(17)27-2)15-24-11-10-23(16-20(24)9-12-25)14-18-3-6-21(26)7-4-18/h3-8,13,20,25-26H,9-12,14-16H2,1-2H3
• InChIKey: IQSLRBXVICAMNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.514348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29706407
• LogD (pH = 7.4): 2.0679486
• Log P: 2.777461
• 摩尔折射率: 109.5766 cm^3
• 极化性: 42.486404 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: 3.53
• LOG S: -1.39
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6