N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}quinoline-3-carboxamide

• ChemBase ID: 794953
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(C(=O)NCCC2CN(C(C)C)CCC2)cc2c(nc1)cccc2
• Canonical SMILES: CC(N1CCCC(C1)CCNC(=O)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C20H27N3O/c1-15(2)23-11-5-6-16(14-23)9-10-21-20(24)18-12-17-7-3-4-8-19(17)22-13-18/h3-4,7-8,12-13,15-16H,5-6,9-11,14H2,1-2H3,(H,21,24)
• InChIKey: FGBJVCQCEMPSIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}quinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(1-isopropylpiperidin-3-yl)ethyl]quinoline-3-carboxamide
• Synonyms: N-[2-(1-isopropylpiperidin-3-yl)ethyl]quinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.265804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54810137
• LogD (pH = 7.4): 0.38541716
• Log P: 2.9105754
• Molar Refractivity: 97.9919 cm^3
• Polarizability: 39.03518 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.35
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5