N-{1-[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase ID: 398091
• Molecular Formular: C24H27N5O3
• Molecular Mass: 433.50288
• Monoisotopic Mass: 433.21138975
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c3c(ncc2)ccc(c3)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccnc2c1cc(C)cc2
• InChI: InChI=1S/C24H27N5O3/c1-16-2-3-21-20(14-16)19(4-9-25-21)24(31)28-11-6-18(7-12-28)29-22(5-10-26-29)27-23(30)17-8-13-32-15-17/h2-5,9-10,14,17-18H,6-8,11-13,15H2,1H3,(H,27,30)
• InChIKey: UEPKJBJYLNDVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• Synonyms: N-(1-{1-[(6-methyl-4-quinolinyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6381698
• LogD (pH = 7.4): 1.6393868
• Log P: 1.6394027
• Molar Refractivity: 132.4287 cm^3
• Polarizability: 46.79474 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -5.99
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4