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

• ChemBase编号: 384945
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)C(c2ccccc2)O)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)C(c1ccccc1)O
• InChI: InChI=1S/C20H22N2O4/c1-26-17-9-5-6-15(12-17)13-21-10-11-22(14-18(21)23)20(25)19(24)16-7-3-2-4-8-16/h2-9,12,19,24H,10-11,13-14H2,1H3
• InChIKey: NKZRMLTXKOGJNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4484215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0499148
• LogD (pH = 7.4): 1.049911
• Log P: 1.049915
• 摩尔折射率: 97.1264 cm^3
• 极化性: 37.637917 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.19
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5