N-[(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase ID: 464439
• Molecular Formular: C26H32N4O
• Molecular Mass: 416.55848
• Monoisotopic Mass: 416.25761166
• SMILES: n1(nc(c(c1)CN1CC(CNC(=O)C)CCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C26H32N4O/c1-19-11-12-20(2)25(14-19)30-18-24(26(28-30)23-9-5-4-6-10-23)17-29-13-7-8-22(16-29)15-27-21(3)31/h4-6,9-12,14,18,22H,7-8,13,15-17H2,1-3H3,(H,27,31)
• InChIKey: ASXKDBYHSUTCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• Synonyms: N-[(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 4.24
• LOG S: -5.43
• Polar Surface Area: 50.16 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.844255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4497663
• LogD (pH = 7.4): 3.0903778
• Log P: 4.5925612
• Molar Refractivity: 127.3538 cm^3
• Polarizability: 50.548573 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6