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

• ChemBase ID: 779839
• Molecular Formular: C20H25N3OS2
• Molecular Mass: 387.562
• Monoisotopic Mass: 387.14390444
• SMILES: C(=O)(C1CN(C2CCSCC2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCSCC1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H25N3OS2/c24-20(16-2-1-9-23(12-16)18-7-10-25-11-8-18)22-17-5-3-15(4-6-17)19-13-26-14-21-19/h3-6,13-14,16,18H,1-2,7-12H2,(H,22,24)
• InChIKey: AZQSYXNOQIVKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thian-4-yl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(thian-4-yl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(tetrahydro-2H-thiopyran-4-yl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05189238
• LogD (pH = 7.4): 0.93719715
• Log P: 3.3980181
• Molar Refractivity: 110.919 cm^3
• Polarizability: 43.635654 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -5.08
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4