6-ethyl-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 572921
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N2CCN(c3ncccc3)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C17H20N4O2/c1-2-14-11-13(12-16(22)19-14)17(23)21-9-7-20(8-10-21)15-5-3-4-6-18-15/h3-6,11-12H,2,7-10H2,1H3,(H,19,22)
• InChIKey: CIBWVAVNPVISGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-ethyl-4-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.937933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06490733
• LogD (pH = 7.4): 0.88989794
• Log P: 0.93194526
• 摩尔折射率: 90.7084 cm^3
• 极化性: 33.153614 Å^3
• 极化表面积: 65.54 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: -0.07
• LOG S: -2.73
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3