1-(oxolane-2-carbonyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 508012
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C(=O)(N1CCC(C(=O)Nc2cc(c3[nH]ncc3)ccc2)CC1)C1OCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCO1)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C20H24N4O3/c25-19(22-16-4-1-3-15(13-16)17-6-9-21-23-17)14-7-10-24(11-8-14)20(26)18-5-2-12-27-18/h1,3-4,6,9,13-14,18H,2,5,7-8,10-12H2,(H,21,23)(H,22,25)
• InChIKey: NIPFLULPIPSNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-2-carbonyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(oxolane-2-carbonyl)-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• Synonyms: N-[3-(1H-pyrazol-5-yl)phenyl]-1-(tetrahydrofuran-2-ylcarbonyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2393618
• LogD (pH = 7.4): 1.2395047
• Log P: 1.239519
• Molar Refractivity: 103.3593 cm^3
• Polarizability: 39.97243 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.54
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4