N-(1-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)acetamide

• ChemBase ID: 506734
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(ncc(c1)CN1CC(NC(=O)C)CCC1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CN1CCCC(C1)NC(=O)C
• InChI: InChI=1S/C21H30N4O/c1-3-4-6-18-8-10-21(11-9-18)25-15-19(13-22-25)14-24-12-5-7-20(16-24)23-17(2)26/h8-11,13,15,20H,3-7,12,14,16H2,1-2H3,(H,23,26)
• InChIKey: ZGKCCCMEJHYFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)acetamide
• IUPAC Traditional name: N-(1-{[1-(4-butylphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)acetamide
• Synonyms: N-(1-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.551601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3849822
• LogD (pH = 7.4): 3.0044382
• Log P: 3.3350158
• Molar Refractivity: 106.4114 cm^3
• Polarizability: 41.44432 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.37
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7