3-{[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase编号: 86142
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: [n+]1(cccc(c1)SCC(=O)N1CCC(C(=O)c2ccccc2)CC1)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)SCC(=O)N1CCC(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H20N2O3S/c22-18(14-25-17-7-4-10-21(24)13-17)20-11-8-16(9-12-20)19(23)15-5-2-1-3-6-15/h1-7,10,13,16H,8-9,11-12,14H2
• InChIKey: HBKOAFZQGPJSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]sulfanyl}pyridin-1-ium-1-olate
• 别名: 3-{[2-(4-benzoylpiperidino)-2-oxoethyl]thio}pyridinium-1-olate

登记号

• MDL号: MFCD00277315
• PubChem SID: 162073258
• PubChem CID: 2797735

理论计算性质

• Acid pKa: 16.317905
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7580374
• LogD (pH = 7.4): 0.75804216
• Log P: 0.7580422
• 摩尔折射率: 100.3963 cm^3
• 极化性: 37.80418 Å^3
• 极化表面积: 62.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true