3-(3-methylphenyl)-1-(thiophene-3-carbonyl)piperidine

• ChemBase ID: 657718
• Molecular Formular: C17H19NOS
• Molecular Mass: 285.40386
• Monoisotopic Mass: 285.11873523
• SMILES: N1(C(=O)c2cscc2)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1cscc1
• InChI: InChI=1S/C17H19NOS/c1-13-4-2-5-14(10-13)15-6-3-8-18(11-15)17(19)16-7-9-20-12-16/h2,4-5,7,9-10,12,15H,3,6,8,11H2,1H3
• InChIKey: BKABATZCPRTJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-1-(thiophene-3-carbonyl)piperidine
• IUPAC Traditional name: 3-(3-methylphenyl)-1-(thiophene-3-carbonyl)piperidine
• Synonyms: 3-(3-methylphenyl)-1-(3-thienylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Log P: 3.9142444
• Molar Refractivity: 83.7854 cm^3
• Polarizability: 31.656631 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9142444
• LogD (pH = 7.4): 3.9142444

供应商提供(Chembridge)

• Log P: 3.57
• LOG S: -4.33
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• H Acceptors: 1
• H Donor: 0