2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 527404
• Molecular Formular: C20H29N3O2S
• Molecular Mass: 375.52816
• Monoisotopic Mass: 375.19804818
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H29N3O2S/c24-19(17-13-14-3-1-2-4-18(14)22-20(17)25)21-15-5-9-23(10-6-15)16-7-11-26-12-8-16/h13,15-16H,1-12H2,(H,21,24)(H,22,25)
• InChIKey: WWFBIVHBCSDRHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: 2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: 2-oxo-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.977725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5223186
• LogD (pH = 7.4): -1.1979215
• Log P: 0.7004743
• Molar Refractivity: 108.1666 cm^3
• Polarizability: 41.17387 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: 1.54
• LOG S: -3.25
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3