1-(4-methylphenyl)-4-(6-methylpyridine-2-carbonyl)piperazin-2-one

• ChemBase编号: 595391
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C18H19N3O2/c1-13-6-8-15(9-7-13)21-11-10-20(12-17(21)22)18(23)16-5-3-4-14(2)19-16/h3-9H,10-12H2,1-2H3
• InChIKey: WBSWTXBQXGYSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-(6-methylpyridine-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-(6-methylpyridine-2-carbonyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(6-methyl-2-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.293155
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6889501
• LogD (pH = 7.4): 1.6890329
• Log P: 1.689034
• 摩尔折射率: 87.5424 cm^3
• 极化性: 33.226723 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.48
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2