1-(2,6-difluorobenzoyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 398215
• 分子式: C19H19F2NOS
• 平均质量: 347.4220664
• 单一同位素质量: 347.11554167
• SMILES: C(=O)(c1c(F)cccc1F)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C19H19F2NOS/c1-13-5-2-3-8-17(13)24-14-9-11-22(12-10-14)19(23)18-15(20)6-4-7-16(18)21/h2-8,14H,9-12H2,1H3
• InChIKey: FPELFXLMOVWNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluorobenzoyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(2,6-difluorobenzoyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-(2,6-difluorobenzoyl)-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.300607
• LogD (pH = 7.4): 4.300607
• Log P: 4.300607
• 摩尔折射率: 94.7821 cm^3
• 极化性: 35.376328 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.25
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3