1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 313577
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)C(=O)c1cnccc1
• Canonical SMILES: O=C(C(=O)N1CCC(CC1)Sc1ccccc1C)c1cccnc1
• InChI: InChI=1S/C19H20N2O2S/c1-14-5-2-3-7-17(14)24-16-8-11-21(12-9-16)19(23)18(22)15-6-4-10-20-13-15/h2-7,10,13,16H,8-9,11-12H2,1H3
• InChIKey: UPAMKJSHOZHSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-{4-[(2-methylphenyl)thio]piperidin-1-yl}-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6537957
• LogD (pH = 7.4): 2.6571467
• Log P: 2.6571896
• 摩尔折射率: 97.1339 cm^3
• 极化性: 37.25124 Å^3
• 极化表面积: 50.27 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: 2.51
• LOG S: -3.83
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4