1-(1,2-oxazol-3-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 732340
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(Cc2nocc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccon1)Nc1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C19H21N5O2/c25-19(14-5-9-24(10-6-14)13-17-7-11-26-23-17)21-16-3-1-2-15(12-16)18-4-8-20-22-18/h1-4,7-8,11-12,14H,5-6,9-10,13H2,(H,20,22)(H,21,25)
• InChIKey: RBNJDSFLXINIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-oxazol-3-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(1,2-oxazol-3-ylmethyl)-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(3-isoxazolylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15013741
• LogD (pH = 7.4): 1.5686344
• Log P: 1.7394829
• Molar Refractivity: 100.8808 cm^3
• Polarizability: 38.532623 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.34
• LOG S: -3.65
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5