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

• ChemBase ID: 744016
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CC(C)(C)C)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CC(C)(C)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H32N4O2/c1-16-14-17(2)27(25-16)19-11-9-18(10-12-19)24-22(29)20-8-6-7-13-26(20)21(28)15-23(3,4)5/h9-12,14,20H,6-8,13,15H2,1-5H3,(H,24,29)
• InChIKey: CXJNGFHPQQSLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.352375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5392776
• LogD (pH = 7.4): 3.5405755
• Log P: 3.5405922
• Molar Refractivity: 116.863 cm^3
• Polarizability: 44.702675 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: 4.28
• LOG S: -6.31
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5