4-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 347353
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)OC)O)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C19H22N2O4/c1-24-16-6-4-15(5-7-16)21-10-9-20(13-19(21)23)12-14-3-8-18(25-2)17(22)11-14/h3-8,11,22H,9-10,12-13H2,1-2H3
• InChIKey: YQZSCUDCEPFHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-(3-hydroxy-4-methoxybenzyl)-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.85173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7161734
• LogD (pH = 7.4): 1.8961526
• Log P: 1.9005611
• 摩尔折射率: 95.0168 cm^3
• 极化性: 36.76386 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: 1.41
• LOG S: -2.9
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5