1-[(5-ethylfuran-2-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 691733
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C22H25N3O2S/c1-2-19-6-7-20(27-19)13-25-10-8-16(9-11-25)22(26)24-18-5-3-4-17(12-18)21-14-28-15-23-21/h3-7,12,14-16H,2,8-11,13H2,1H3,(H,24,26)
• InChIKey: KOSHMWUJIDPJNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-ethylfuran-2-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(5-ethylfuran-2-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(5-ethyl-2-furyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1491653
• LogD (pH = 7.4): 2.918868
• Log P: 3.896254
• Molar Refractivity: 113.2971 cm^3
• Polarizability: 43.9958 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.790928

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.83
• LOG S: -5.5
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5