N-(3-methanesulfonamidophenyl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 760670
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CC(c3n[nH]cc3)CCC2)ccc1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-25(23,24)20-14-6-2-5-13(10-14)18-16(22)21-9-3-4-12(11-21)15-7-8-17-19-15/h2,5-8,10,12,20H,3-4,9,11H2,1H3,(H,17,19)(H,18,22)
• InChIKey: UOVDBCIMQKINDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methanesulfonamidophenyl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-methanesulfonamidophenyl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-{3-[(methylsulfonyl)amino]phenyl}-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.481772
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.55893826
• LogD (pH = 7.4): 0.55589193
• Log P: 0.55906576
• Molar Refractivity: 95.9954 cm^3
• Polarizability: 36.58682 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.85
• LOG S: -2.58
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3