1-(4-methylphenyl)-4-(1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 559170
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C20H23N3O3/c1-13-5-7-16(8-6-13)23-10-9-22(12-18(23)24)20(26)17-11-14(2)15(3)21(4)19(17)25/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: OCXNFJMECQPXBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-(1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(1,5,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294861
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.031872
• LogD (pH = 7.4): 1.0318723
• Log P: 1.0318723
• 摩尔折射率: 101.283 cm^3
• 极化性: 37.712833 Å^3
• 极化表面积: 60.93 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: 1.41
• LOG S: -2.98
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2