1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 466966
• 分子式: C20H22N2O2S2
• 平均质量: 386.53088
• 单一同位素质量: 386.11226995
• SMILES: N1(C(=O)CSc2ccncc2)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C20H22N2O2S2/c1-25-18-7-3-2-6-17(18)20(24)15-5-4-12-22(13-15)19(23)14-26-16-8-10-21-11-9-16/h2-3,6-11,15H,4-5,12-14H2,1H3
• InChIKey: PUYUINMRYTZONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: [2-(methylthio)phenyl]{1-[(4-pyridinylthio)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.088875
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7003856
• LogD (pH = 7.4): 2.800835
• Log P: 2.8023238
• 摩尔折射率: 109.3117 cm^3
• 极化性: 42.22134 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.66
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5