1-cyclopropyl-6-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase ID: 576744
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(CC(C(=O)N(Cc2n[nH]c(c2)c2ccccc2)C(C)C)CCC1=O)C1CC1
• Canonical SMILES: CC(N(C(=O)C1CCC(=O)N(C1)C1CC1)Cc1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O2/c1-15(2)25(14-18-12-20(24-23-18)16-6-4-3-5-7-16)22(28)17-8-11-21(27)26(13-17)19-9-10-19/h3-7,12,15,17,19H,8-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: WXWQJJYFIMRMLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-6-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-isopropyl-6-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-cyclopropyl-N-isopropyl-6-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.514045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0239508
• LogD (pH = 7.4): 2.0239668
• Log P: 2.024
• Molar Refractivity: 108.6272 cm^3
• Polarizability: 42.97501 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.59
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6