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

• ChemBase编号: 607236
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(CN(Cc2cc(O)ccc2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cccc(c1)O
• InChI: InChI=1S/C22H30N2O4/c1-27-21-11-18(12-22(13-21)28-2)15-24-8-7-23(16-19(24)6-9-25)14-17-4-3-5-20(26)10-17/h3-5,10-13,19,25-26H,6-9,14-16H2,1-2H3
• InChIKey: LBGKYZCLBNRORU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.429123
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.011816056
• LogD (pH = 7.4): 1.7400649
• Log P: 2.1285655
• 摩尔折射率: 110.9986 cm^3
• 极化性: 43.231056 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: -0.83
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6