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

• ChemBase ID: 515689
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: C(=O)(NC(Cn1nccc1)C)C1(CCNCC1)C
• Canonical SMILES: CC(NC(=O)C1(C)CCNCC1)Cn1cccn1
• InChI: InChI=1S/C13H22N4O/c1-11(10-17-9-3-6-15-17)16-12(18)13(2)4-7-14-8-5-13/h3,6,9,11,14H,4-5,7-8,10H2,1-2H3,(H,16,18)
• InChIKey: CIGUMZVOUQTDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.545011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7259138
• LogD (pH = 7.4): -2.1211915
• Log P: 0.49913588
• Molar Refractivity: 81.7064 cm^3
• Polarizability: 27.558788 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.06
• LOG S: -1.08
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4