1-[(3,5-dimethylphenyl)methyl]-4-[3-(pyridin-4-yl)propanoyl]piperazin-2-one

• ChemBase编号: 631588
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CN(C(=O)CCc2ccncc2)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)CCc1ccncc1
• InChI: InChI=1S/C21H25N3O2/c1-16-11-17(2)13-19(12-16)14-23-9-10-24(15-21(23)26)20(25)4-3-18-5-7-22-8-6-18/h5-8,11-13H,3-4,9-10,14-15H2,1-2H3
• InChIKey: FUAYFRPTAYWONB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416954
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.059918
• LogD (pH = 7.4): 2.1747427
• Log P: 2.1764836
• 摩尔折射率: 101.8515 cm^3
• 极化性: 38.967617 Å^3
• 极化表面积: 53.51 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: 2.07
• LOG S: -2.23
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5