5-methyl-1-(4-methylphenyl)-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 403547
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)Cc2cnccc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H21N3O2/c1-14-5-7-17(8-6-14)22-12-15(2)21(13-19(22)24)18(23)10-16-4-3-9-20-11-16/h3-9,11,15H,10,12-13H2,1-2H3
• InChIKey: GBSDBRQKDOQOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-(3-pyridinylacetyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.294027
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4875203
• LogD (pH = 7.4): 1.5674071
• Log P: 1.5685539
• 摩尔折射率: 91.7931 cm^3
• 极化性: 35.350697 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.69
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3