4-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol

• ChemBase编号: 676441
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(CN(Cc2ccc(cc2)O)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H30N2O4/c1-27-21-11-18(12-22(13-21)28-2)15-24-9-8-23(16-19(24)7-10-25)14-17-3-5-20(26)6-4-17/h3-6,11-13,19,25-26H,7-10,14-16H2,1-2H3
• InChIKey: MJTQXMIWGSCQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• IUPAC传统名: 4-({4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• 别名: 4-{[4-(3,5-dimethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.5034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13790093
• LogD (pH = 7.4): 1.6188918
• Log P: 2.136609
• 摩尔折射率: 110.9986 cm^3
• 极化性: 43.231026 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.12
• LOG S: -0.85
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6