N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 708432
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: n1[nH]c(cc1C)CC(NC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C16H28N4O/c1-11(2)20-7-5-14(6-8-20)16(21)17-12(3)9-15-10-13(4)18-19-15/h10-12,14H,5-9H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: RPLQXNBWFAMGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]piperidine-4-carboxamide
• Synonyms: 1-isopropyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 0.19
• LOG S: -2.81
• Polar Surface Area: 61.02 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.846425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3657286
• LogD (pH = 7.4): -1.0479683
• Log P: 1.0099597
• Molar Refractivity: 86.3095 cm^3
• Polarizability: 32.999832 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5