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

• ChemBase编号: 728267
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)C2(COC)CCC2)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H28N2O3/c1-15-9-16(2)11-17(10-15)12-21-7-8-22(13-18(21)23)19(24)20(14-25-3)5-4-6-20/h9-11H,4-8,12-14H2,1-3H3
• InChIKey: HZIZDPGGLILDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-{[1-(methoxymethyl)cyclobutyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.41613
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.257982
• LogD (pH = 7.4): 2.257982
• Log P: 2.257982
• 摩尔折射率: 97.7126 cm^3
• 极化性: 37.607655 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.92
• LOG S: -3.35
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5