2-(methylsulfanyl)-3-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 495767
• 分子式: C20H22N2O2S2
• 平均质量: 386.53088
• 单一同位素质量: 386.11226995
• SMILES: C(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C20H22N2O2S2/c1-25-16-9-7-14(8-10-16)18(23)15-5-4-12-22(13-15)20(24)17-6-3-11-21-19(17)26-2/h3,6-11,15H,4-5,12-13H2,1-2H3
• InChIKey: KMOMXAJFPXSNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-3-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-(methylsulfanyl)-3-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}pyridine
• 别名: [4-(methylthio)phenyl](1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.390934
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.887439
• LogD (pH = 7.4): 3.8877113
• Log P: 3.8877149
• 摩尔折射率: 110.6492 cm^3
• 极化性: 42.019238 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.86
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3