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

• ChemBase编号: 838623
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-13-9-14(2)21-19(25)18(13)20(26)23-8-7-22(17(24)12-23)11-15-5-4-6-16(10-15)27-3/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,21,25)
• InChIKey: CLTPXTNFBZIFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.033806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20361693
• LogD (pH = 7.4): 0.20352882
• Log P: 0.20361823
• 摩尔折射率: 102.6433 cm^3
• 极化性: 38.492985 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.5
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4