3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-(oxane-4-carbonyl)piperidine

• ChemBase ID: 700151
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)C2CCOCC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C1CCOCC1
• InChI: InChI=1S/C21H27N3O2/c1-15-4-6-16(7-5-15)19-13-22-23-20(19)18-3-2-10-24(14-18)21(25)17-8-11-26-12-9-17/h4-7,13,17-18H,2-3,8-12,14H2,1H3,(H,22,23)
• InChIKey: WGULQAKNDHXSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-(oxane-4-carbonyl)piperidine
• IUPAC Traditional name: 3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]-1-(oxane-4-carbonyl)piperidine
• Synonyms: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4576268
• LogD (pH = 7.4): 2.4576929
• Log P: 2.4576936
• Molar Refractivity: 103.5161 cm^3
• Polarizability: 40.5541 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.31
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3