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

• ChemBase编号: 753038
• 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)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Cn1ccccc1=O
• InChI: InChI=1S/C16H23N3O2S/c20-15-3-1-2-6-19(15)13-16(21)18-7-4-14(5-8-18)17-9-11-22-12-10-17/h1-3,6,14H,4-5,7-13H2
• InChIKey: FCIYOGDVJLXSRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}pyridin-2-one
• 别名: 1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.29422
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2142277
• LogD (pH = 7.4): -1.4852868
• Log P: -0.2531043
• 摩尔折射率: 91.4534 cm^3
• 极化性: 34.541824 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: 0.42
• LOG S: -1.9
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3