3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 745406
• Molecular Formular: C13H17NOS
• Molecular Mass: 235.34518
• Monoisotopic Mass: 235.10308517
• SMILES: C(=O)(c1ccc(SC)cc1)C1CNCCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCNC1
• InChI: InChI=1S/C13H17NOS/c1-16-12-6-4-10(5-7-12)13(15)11-3-2-8-14-9-11/h4-7,11,14H,2-3,8-9H2,1H3
• InChIKey: SWWNHQLLFMIIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 3-[4-(methylsulfanyl)benzoyl]piperidine
• Synonyms: [4-(methylthio)phenyl](piperidin-3-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.54352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74441123
• LogD (pH = 7.4): 0.39952645
• Log P: 2.4185958
• Molar Refractivity: 69.4973 cm^3
• Polarizability: 27.120224 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.7
• LOG S: -2.21
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3