5,6-dimethyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 599878
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: Cc1cc(CN2CCN(CC2)c2ccccn2)c(=O)[nH]c1C
• InChI: InChI=1S/C17H22N4O/c1-13-11-15(17(22)19-14(13)2)12-20-7-9-21(10-8-20)16-5-3-4-6-18-16/h3-6,11H,7-10,12H2,1-2H3,(H,19,22)
• InChIKey: KOJHSDNUTGHNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.631108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8375718
• LogD (pH = 7.4): 0.99330175
• Log P: 1.4008466
• 摩尔折射率: 90.7102 cm^3
• 极化性: 33.462997 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -3.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3