1-{2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 674226
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: n1(c(=O)cccc1)CC(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Cn1ccccc1=O
• InChI: InChI=1S/C16H23N3O2S/c20-15-3-1-2-6-19(15)13-16(21)18-9-7-17(8-10-18)14-4-11-22-12-5-14/h1-3,6,14H,4-5,7-13H2
• InChIKey: IKAJCKPMRYQADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl}pyridin-2-one
• 别名: 1-{2-oxo-2-[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]ethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.2699
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2864463
• LogD (pH = 7.4): -0.54105735
• Log P: 0.058710605
• 摩尔折射率: 91.1454 cm^3
• 极化性: 34.54103 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 0.47
• LOG S: -1.95
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3