1-(oxane-4-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase ID: 546635
• Molecular Formular: C17H25NO2S
• Molecular Mass: 307.4509
• Monoisotopic Mass: 307.16060005
• SMILES: N1(C(=O)C2CCOCC2)C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)C1CCOCC1
• InChI: InChI=1S/C17H25NO2S/c19-17(14-8-11-20-12-9-14)18-10-2-1-4-15(18)6-7-16-5-3-13-21-16/h3,5,13-15H,1-2,4,6-12H2
• InChIKey: CYKTYEBETUNVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxane-4-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(oxane-4-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• Synonyms: 1-(tetrahydro-2H-pyran-4-ylcarbonyl)-2-[2-(2-thienyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.118785
• LogD (pH = 7.4): 3.118787
• Log P: 3.118787
• Molar Refractivity: 85.8347 cm^3
• Polarizability: 33.36529 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.08
• LOG S: -4.07
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4