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

• ChemBase编号: 336599
• 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(Cc3cc(OC)ccc3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C19H21N3O4/c1-20-12-15(6-7-17(20)23)19(25)22-9-8-21(18(24)13-22)11-14-4-3-5-16(10-14)26-2/h3-7,10,12H,8-9,11,13H2,1-2H3
• InChIKey: QIKMENATPWAOOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404173
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17032953
• LogD (pH = 7.4): -0.17032892
• Log P: -0.17032892
• 摩尔折射率: 97.3638 cm^3
• 极化性: 36.65757 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: -0.48
• LOG S: -2.69
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4