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

• ChemBase ID: 833525
• Molecular Formular: C25H36N4O
• Molecular Mass: 408.57954
• Monoisotopic Mass: 408.28891179
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C25H36N4O/c1-19(30)26-15-20-7-6-14-29(16-20)18-24-17-28(2)27-25(24)23-12-10-22(11-13-23)21-8-4-3-5-9-21/h10-13,17,20-21H,3-9,14-16,18H2,1-2H3,(H,26,30)
• InChIKey: PHUXNENBROMIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.947717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8984856
• LogD (pH = 7.4): 2.5516984
• Log P: 4.0227494
• Molar Refractivity: 134.0047 cm^3
• Polarizability: 48.701954 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -5.41
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6