4-methanesulfonamido-N-[4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 758750
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(NC1CCN(C(=O)Nc2ccc(c3c[nH]nc3)cc2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)Nc1ccc(cc1)c1c[nH]nc1
• InChI: InChI=1S/C16H21N5O3S/c1-25(23,24)20-15-6-8-21(9-7-15)16(22)19-14-4-2-12(3-5-14)13-10-17-18-11-13/h2-5,10-11,15,20H,6-9H2,1H3,(H,17,18)(H,19,22)
• InChIKey: JJVLJOFXONLYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonamido-N-[4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-methanesulfonamido-N-[4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carboxamide
• Synonyms: 4-[(methylsulfonyl)amino]-N-[4-(1H-pyrazol-4-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.514729
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.19884835
• LogD (pH = 7.4): -0.19879529
• Log P: -0.19876465
• Molar Refractivity: 96.6413 cm^3
• Polarizability: 37.903584 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: 0.59
• LOG S: -2.35
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3