3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase ID: 654434
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3oc(cc3)C)CCC2)nonc1C
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1nonc1C
• InChI: InChI=1S/C18H24N4O4/c1-12-5-7-15(25-12)10-19-16(23)8-6-14-4-3-9-22(11-14)18(24)17-13(2)20-26-21-17/h5,7,14H,3-4,6,8-11H2,1-2H3,(H,19,23)
• InChIKey: PFBIYSMDGYMRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]-3-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.252668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.562553
• LogD (pH = 7.4): 0.5625525
• Log P: 0.56255305
• Molar Refractivity: 95.873 cm^3
• Polarizability: 35.441193 Å^3
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -3.95
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 6