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

• ChemBase编号: 469464
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)CN(C(=O)Cc2cnccc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H21N3O2/c1-14-8-15(2)10-17(9-14)22-7-6-21(13-19(22)24)18(23)11-16-4-3-5-20-12-16/h3-5,8-10,12H,6-7,11,13H2,1-2H3
• InChIKey: QIJDDBLYZUUUAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.30197
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5843666
• LogD (pH = 7.4): 1.6642535
• Log P: 1.6654003
• 摩尔折射率: 92.4155 cm^3
• 极化性: 35.274117 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: 1.65
• LOG S: -1.67
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3