N-[2-(methylsulfanyl)phenyl]-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide

• ChemBase ID: 498533
• Molecular Formular: C19H22N2O2S2
• Molecular Mass: 374.52018
• Monoisotopic Mass: 374.11226995
• SMILES: C(=O)(N1CC(C(=O)c2c(ccs2)C)CCC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C19H22N2O2S2/c1-13-9-11-25-18(13)17(22)14-6-5-10-21(12-14)19(23)20-15-7-3-4-8-16(15)24-2/h3-4,7-9,11,14H,5-6,10,12H2,1-2H3,(H,20,23)
• InChIKey: APVWGRAFODTEBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylsulfanyl)phenyl]-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-(methylsulfanyl)phenyl]-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide
• Synonyms: 3-[(3-methyl-2-thienyl)carbonyl]-N-[2-(methylthio)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.456415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.36254
• LogD (pH = 7.4): 4.3625364
• Log P: 4.36254
• Molar Refractivity: 106.1261 cm^3
• Polarizability: 39.78729 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.83
• LOG S: -5.61
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3