1-[(3,5-dimethylphenyl)methyl]-4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 772792
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)cn(c(=O)cc1)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C20H23N3O3/c1-14-8-15(2)10-16(9-14)11-22-6-7-23(13-19(22)25)20(26)17-4-5-18(24)21(3)12-17/h4-5,8-10,12H,6-7,11,13H2,1-3H3
• InChIKey: BFHDINZBMWFKFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404184
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0141845
• LogD (pH = 7.4): 1.0141851
• Log P: 1.0141852
• 摩尔折射率: 100.983 cm^3
• 极化性: 37.646618 Å^3
• 极化表面积: 60.93 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: 0.52
• LOG S: -2.22
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3