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

• ChemBase编号: 788776
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)OC)CC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-13-10-17(24)19(14(2)21-13)20(26)23-9-8-22(18(25)12-23)11-15-4-6-16(27-3)7-5-15/h4-7,10H,8-9,11-12H2,1-3H3,(H,21,24)
• InChIKey: JWXQXGAXXICOGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.781048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41921902
• LogD (pH = 7.4): 0.4192022
• Log P: 0.4192194
• 摩尔折射率: 103.7515 cm^3
• 极化性: 38.49295 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: 0.07
• LOG S: -3.26
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4