5-[1-(piperidin-1-yl)ethyl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}furan-2-carboxamide

• ChemBase ID: 571691
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: n1c(scc1CNC(=O)c1oc(cc1)C(N1CCCCC1)C)C(C)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCc1csc(n1)C(C)C)N1CCCCC1
• InChI: InChI=1S/C19H27N3O2S/c1-13(2)19-21-15(12-25-19)11-20-18(23)17-8-7-16(24-17)14(3)22-9-5-4-6-10-22/h7-8,12-14H,4-6,9-11H2,1-3H3,(H,20,23)
• InChIKey: PCECBNBPUACOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(piperidin-1-yl)ethyl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5-(1-piperidin-1-ylethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.696878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5667906
• LogD (pH = 7.4): 2.334969
• Log P: 3.0674725
• Molar Refractivity: 100.3459 cm^3
• Polarizability: 38.383774 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: 3.11
• LOG S: -4.49
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6