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

• ChemBase ID: 192096
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCCN1CCCCC1
• Canonical SMILES: O=C(c1c(=O)[nH]c2c(c1O)CCCC2)NCCCN1CCCCC1
• InChI: InChI=1S/C18H27N3O3/c22-16-13-7-2-3-8-14(13)20-18(24)15(16)17(23)19-9-6-12-21-10-4-1-5-11-21/h1-12H2,(H,19,23)(H2,20,22,24)
• InChIKey: GUGGQFVDVSKUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248006
• PubChem CID: 54682395

CALCULATED PROPERTIES

• Acid pKa: 7.7942886
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7986658
• LogD (pH = 7.4): -1.4603307
• Log P: -1.1357718
• Molar Refractivity: 95.1812 cm^3
• Polarizability: 35.788826 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds