1-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 461860
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C19H29N3O2/c1-21-11-5-6-14(13-21)9-10-20-18(23)16-12-15-7-3-4-8-17(15)22(2)19(16)24/h12,14H,3-11,13H2,1-2H3,(H,20,23)
• InChIKey: CBLQCMOELAZBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: 1-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.609839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.233293
• LogD (pH = 7.4): -0.87597513
• Log P: 1.1252892
• Molar Refractivity: 98.0292 cm^3
• Polarizability: 36.99744 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: 1.44
• LOG S: -2.85
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4