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

• ChemBase ID: 320225
• Molecular Formular: C20H25N3OS2
• Molecular Mass: 387.562
• Monoisotopic Mass: 387.14390444
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCSCC1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C20H25N3OS2/c24-20(15-4-8-23(9-5-15)18-6-10-25-11-7-18)22-17-3-1-2-16(12-17)19-13-26-14-21-19/h1-3,12-15,18H,4-11H2,(H,22,24)
• InChIKey: BFFCGSAUQSWWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18720622
• LogD (pH = 7.4): 0.92513365
• Log P: 3.2421107
• Molar Refractivity: 111.073 cm^3
• Polarizability: 43.637253 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: 2.26
• LOG S: -5.09
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4