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

• ChemBase编号: 421270
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)OC)CC2)c(=O)n(ccc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C19H21N3O4/c1-20-9-3-4-16(18(20)24)19(25)22-11-10-21(17(23)13-22)12-14-5-7-15(26-2)8-6-14/h3-9H,10-13H2,1-2H3
• InChIKey: TXUGKUOCQJFFEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.4041
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.018139858
• LogD (pH = 7.4): -0.018139694
• Log P: -0.018139692
• 摩尔折射率: 97.4389 cm^3
• 极化性: 36.65754 Å^3
• 极化表面积: 70.16 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: 0
• Log P: -0.35
• LOG S: -2.8
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4