2-methoxy-6-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 604749
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(N1CCN(Cc2c(c(OC)ccc2)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C20H24N2O4/c1-25-17-7-3-5-15(13-17)20(24)22-11-9-21(10-12-22)14-16-6-4-8-18(26-2)19(16)23/h3-8,13,23H,9-12,14H2,1-2H3
• InChIKey: ZVMYROXIWLZSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-6-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}phenol
• 别名: 2-methoxy-6-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.198172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7201368
• LogD (pH = 7.4): 2.0706956
• Log P: 2.223923
• 摩尔折射率: 100.4998 cm^3
• 极化性: 38.4007 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.85
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5