N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 521292
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: n1c(scc1CC)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H23N3O2S/c1-2-14-12-23-16(19-14)9-18-17(21)13-5-3-7-20(10-13)11-15-6-4-8-22-15/h4,6,8,12-13H,2-3,5,7,9-11H2,1H3,(H,18,21)
• InChIKey: HGAMGEDFNXKSKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9567545
• LogD (pH = 7.4): 0.79654896
• Log P: 1.9089792
• Molar Refractivity: 90.3048 cm^3
• Polarizability: 34.917725 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.55
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6