4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 743238
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2ccc(cc2)CO)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCN(C(=O)C1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O3/c1-15-3-5-17(6-4-15)13-22-11-12-23(16(2)20(22)25)21(26)19-9-7-18(14-24)8-10-19/h3-10,16,24H,11-14H2,1-2H3
• InChIKey: WUMORIQRTVQVML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.890317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.257415
• LogD (pH = 7.4): 2.257415
• Log P: 2.257415
• 摩尔折射率: 101.6246 cm^3
• 极化性: 38.498745 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.12
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4