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

• ChemBase编号: 574156
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H22N4O2/c1-15-5-4-7-18(24)22(15)10-8-17(23)21-13-11-20(12-14-21)16-6-2-3-9-19-16/h2-7,9H,8,10-14H2,1H3
• InChIKey: JKHNFHMYLQBOFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}pyridin-2-one
• 别名: 6-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.046002872
• LogD (pH = 7.4): 0.87110496
• Log P: 0.9130411
• 摩尔折射率: 95.8659 cm^3
• 极化性: 34.99204 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4