3-(2-methylphenyl)-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 614906
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: Cc1ccccc1C1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccsc1
• InChI: InChI=1S/C20H21N3OS/c1-14-5-2-3-7-17(14)15-6-4-9-23(12-15)20(24)19-11-18(21-22-19)16-8-10-25-13-16/h2-3,5,7-8,10-11,13,15H,4,6,9,12H2,1H3,(H,21,22)
• InChIKey: VOLHZQWFZKDWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 3-(2-methylphenyl)-1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidine
• Synonyms: 3-(2-methylphenyl)-1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.241178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.171416
• LogD (pH = 7.4): 4.1654425
• Log P: 4.1715055
• Molar Refractivity: 102.1145 cm^3
• Polarizability: 39.426403 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.94
• LOG S: -4.27
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3