1-ethyl-2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 536392
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: c1(=O)cc(C(=O)NC2CCN(CC2)C2CCSCC2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H27N3O2S/c1-2-20-8-3-14(13-17(20)22)18(23)19-15-4-9-21(10-5-15)16-6-11-24-12-7-16/h3,8,13,15-16H,2,4-7,9-12H2,1H3,(H,19,23)
• InChIKey: KEZIWBIXVCGWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 1-ethyl-2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]pyridine-4-carboxamide
• Synonyms: 1-ethyl-2-oxo-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.615015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0429807
• LogD (pH = 7.4): -1.7189127
• Log P: 0.3285996
• Molar Refractivity: 100.3129 cm^3
• Polarizability: 38.219776 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.8
• LOG S: -2.43
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4