3-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine

• ChemBase编号: 532877
• 分子式: C19H18F2N2O2S
• 平均质量: 376.4202264
• 单一同位素质量: 376.10570527
• SMILES: C(=O)(N1CC(C(=O)c2c(ccc(c2)F)F)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C19H18F2N2O2S/c1-26-18-14(5-2-8-22-18)19(25)23-9-3-4-12(11-23)17(24)15-10-13(20)6-7-16(15)21/h2,5-8,10,12H,3-4,9,11H2,1H3
• InChIKey: QDXNJFNSBBJWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-[3-(2,5-difluorobenzoyl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• 别名: (2,5-difluorophenyl)(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.325203
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5446255
• LogD (pH = 7.4): 3.544898
• Log P: 3.5449016
• 摩尔折射率: 98.3231 cm^3
• 极化性: 36.537186 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: 2.94
• LOG S: -4.46
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3