4-[(3-acetylphenyl)methyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 376751
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CN(Cc2cc(C(=O)C)ccc2)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H26N2O2/c1-16-9-17(2)11-20(10-16)14-24-8-7-23(15-22(24)26)13-19-5-4-6-21(12-19)18(3)25/h4-6,9-12H,7-8,13-15H2,1-3H3
• InChIKey: RHPVQQYURZASOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-acetylphenyl)methyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(3-acetylphenyl)methyl]-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-(3-acetylbenzyl)-1-(3,5-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.060507
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9887779
• LogD (pH = 7.4): 3.1676424
• Log P: 3.1704738
• 摩尔折射率: 105.4297 cm^3
• 极化性: 40.24588 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.95
• LOG S: -4.28
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5