4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 577360
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2C(C(=O)N(c3cc(OC)ccc3)CC2)C)c(=O)[nH]c(cc1C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-12-10-13(2)21-18(24)17(12)20(26)22-8-9-23(19(25)14(22)3)15-6-5-7-16(11-15)27-4/h5-7,10-11,14H,8-9H2,1-4H3,(H,21,24)
• InChIKey: JHYWGIKQPGPGQW-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)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-(3-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.033709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7058664
• LogD (pH = 7.4): 0.70577836
• Log P: 0.70586777
• 摩尔折射率: 102.3022 cm^3
• 极化性: 38.483727 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.77
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 3