2-oxo-6-(propan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 547481
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)NC1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C19H29N3O2S/c1-13(2)17-4-3-16(19(24)21-17)18(23)20-14-5-9-22(10-6-14)15-7-11-25-12-8-15/h3-4,13-15H,5-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: OIEGDBNLCGVSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(propan-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-isopropyl-2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1H-pyridine-3-carboxamide
• Synonyms: 6-isopropyl-2-oxo-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.719154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3814144
• LogD (pH = 7.4): -1.0567341
• Log P: 0.81114537
• Molar Refractivity: 105.5574 cm^3
• Polarizability: 40.06009 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.39
• LOG S: -3.04
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4