N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 344924
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: n1c(c(sc1C)CNC(=O)C1CCN(Cc2occc2)CC1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C18H25N3O2S/c1-3-16-17(24-13(2)20-16)11-19-18(22)14-6-8-21(9-7-14)12-15-5-4-10-23-15/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: JQJPASMBAFBAKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(2-furylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.004008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7973382
• LogD (pH = 7.4): 0.97486866
• Log P: 1.9354094
• Molar Refractivity: 95.3566 cm^3
• Polarizability: 36.673172 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: 1.79
• LOG S: -3.27
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6