1-cyclopropyl-6-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 318496
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(CC(C(=O)NCc2cc(n3nccc3)ccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N4O2/c24-18-8-5-15(13-22(18)16-6-7-16)19(25)20-12-14-3-1-4-17(11-14)23-10-2-9-21-23/h1-4,9-11,15-16H,5-8,12-13H2,(H,20,25)
• InChIKey: ZVENWPKTRIONNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-6-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-6-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-cyclopropyl-6-oxo-N-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3800955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1598197
• LogD (pH = 7.4): 1.1598763
• Log P: 1.1598771
• Molar Refractivity: 94.7459 cm^3
• Polarizability: 36.775986 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -3.5
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5