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

• ChemBase ID: 509072
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: c1(oc(c(c1)C)C)CN1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1oc(c(c1)C)C)Nc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C22H25N3O2S/c1-15-10-20(27-16(15)2)12-25-9-3-4-18(11-25)22(26)24-19-7-5-17(6-8-19)21-13-28-14-23-21/h5-8,10,13-14,18H,3-4,9,11-12H2,1-2H3,(H,24,26)
• InChIKey: XTQLQOPVNIZBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0484481
• LogD (pH = 7.4): 2.7660143
• Log P: 4.0430603
• Molar Refractivity: 113.6603 cm^3
• Polarizability: 43.91578 Å^3
• Polar Surface Area: 58.37 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: 4.55
• LOG S: -5.58
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5