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

• ChemBase ID: 541883
• Molecular Formular: C18H23N3O3S2
• Molecular Mass: 393.52352
• Monoisotopic Mass: 393.11808361
• SMILES: S(=O)(=O)(N1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C18H23N3O3S2/c1-2-10-26(23,24)21-9-3-4-15(11-21)18(22)20-16-7-5-14(6-8-16)17-12-25-13-19-17/h5-8,12-13,15H,2-4,9-11H2,1H3,(H,20,22)
• InChIKey: YWINOWXUANIMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-1-sulfonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(propane-1-sulfonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(propylsulfonyl)-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): 2.2987428
• LogD (pH = 7.4): 2.2988095
• Log P: 2.2988107
• Molar Refractivity: 103.7345 cm^3
• Polarizability: 41.41003 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -5.08
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5