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

• ChemBase编号: 824463
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CN(C(=O)CCOC)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: COCCC(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H24N2O3/c1-13-8-14(2)10-15(9-13)11-18-5-6-19(12-17(18)21)16(20)4-7-22-3/h8-10H,4-7,11-12H2,1-3H3
• InChIKey: OKQBQMJLLAUGPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416908
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1781387
• LogD (pH = 7.4): 1.1781387
• Log P: 1.1781387
• 摩尔折射率: 85.8383 cm^3
• 极化性: 32.81541 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: 1.35
• LOG S: -2.57
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5