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

• ChemBase ID: 426222
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(n(ncc1)C1CCN(c2c3c(ncc2)cccc3)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)c1ccnc2c1cccc2
• InChI: InChI=1S/C22H25N5O2/c28-22(16-9-14-29-15-16)25-21-6-11-24-27(21)17-7-12-26(13-8-17)20-5-10-23-19-4-2-1-3-18(19)20/h1-6,10-11,16-17H,7-9,12-15H2,(H,25,28)
• InChIKey: ZLDAZMOWRBITJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(quinolin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(quinolin-4-yl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• Synonyms: N-[1-(1-quinolin-4-ylpiperidin-4-yl)-1H-pyrazol-5-yl]tetrahydrofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6193026
• LogD (pH = 7.4): 1.2813871
• Log P: 1.9360328
• Molar Refractivity: 122.9443 cm^3
• Polarizability: 43.243496 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.66
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4