1-methanesulfonyl-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 557001
• Molecular Formular: C16H19N3O3S2
• Molecular Mass: 365.47036
• Monoisotopic Mass: 365.08678348
• SMILES: S(=O)(=O)(N1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C16H19N3O3S2/c1-24(21,22)19-8-2-3-13(9-19)16(20)18-14-6-4-12(5-7-14)15-10-23-11-17-15/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,18,20)
• InChIKey: JRVPATPCEFXQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-methanesulfonyl-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(methylsulfonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2672231
• LogD (pH = 7.4): 1.26729
• Log P: 1.2672911
• Molar Refractivity: 94.3381 cm^3
• Polarizability: 37.736347 Å^3
• Polar Surface Area: 79.37 Å^2
• Lipinski's Rule of Five: true
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.96
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3