1-(3-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase ID: 357488
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cc(C(=O)C)ccc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H25N3O2/c1-16-5-3-7-20(13-16)22-15-25-26-23(22)18-9-11-27(12-10-18)24(29)21-8-4-6-19(14-21)17(2)28/h3-8,13-15,18H,9-12H2,1-2H3,(H,25,26)
• InChIKey: IMVSZIHBJUAYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}phenyl)ethanone
• Synonyms: 1-[3-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4068866
• LogD (pH = 7.4): 3.4069521
• Log P: 3.406953
• Molar Refractivity: 115.9375 cm^3
• Polarizability: 44.50495 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.78
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4