1-[(3,5-dimethylphenyl)methyl]-4-{2-[4-(hydroxymethyl)phenyl]acetyl}piperazin-2-one

• ChemBase编号: 381104
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C22H26N2O3/c1-16-9-17(2)11-20(10-16)13-23-7-8-24(14-22(23)27)21(26)12-18-3-5-19(15-25)6-4-18/h3-6,9-11,25H,7-8,12-15H2,1-2H3
• InChIKey: QNSXTCVPAGOQEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-{2-[4-(hydroxymethyl)phenyl]acetyl}piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-{2-[4-(hydroxymethyl)phenyl]acetyl}piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-{[4-(hydroxymethyl)phenyl]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.0074625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1822376
• LogD (pH = 7.4): 2.1822376
• Log P: 2.1822376
• 摩尔折射率: 106.2233 cm^3
• 极化性: 40.47913 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.51
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5