1-(propane-1-sulfonyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 389069
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1CC(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C18H24N4O3S/c1-2-12-26(24,25)22-11-3-4-15(13-22)18(23)20-16-7-5-14(6-8-16)17-9-10-19-21-17/h5-10,15H,2-4,11-13H2,1H3,(H,19,21)(H,20,23)
• InChIKey: CANDZMRBAFJVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-1-sulfonyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(propane-1-sulfonyl)-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(propylsulfonyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.103011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4781842
• LogD (pH = 7.4): 1.4783422
• Log P: 1.4783527
• Molar Refractivity: 102.463 cm^3
• Polarizability: 40.427845 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -4.16
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5