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

• ChemBase ID: 835040
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H27N3O2S/c24-19-13-17(16-3-1-2-4-18(16)22-19)20(25)21-14-5-9-23(10-6-14)15-7-11-26-12-8-15/h1-4,14-15,17H,5-13H2,(H,21,25)(H,22,24)
• InChIKey: AHBNJADBUGMREK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 2-oxo-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.703655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3275256
• LogD (pH = 7.4): -0.9813301
• Log P: 1.0355632
• Molar Refractivity: 107.0489 cm^3
• Polarizability: 40.913616 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.34
• LOG S: -3.07
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3