N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 499236
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: c1(nc(on1)CNC(=O)CCC1N(C)CCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1onc(n1)c1ccccc1F)CCC1CCCCN1C
• InChI: InChI=1S/C18H23FN4O2/c1-23-11-5-4-6-13(23)9-10-16(24)20-12-17-21-18(22-25-17)14-7-2-3-8-15(14)19/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,20,24)
• InChIKey: MABNGYOZZMNBGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(1-methyl-2-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.488245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8079948
• LogD (pH = 7.4): 0.56788373
• Log P: 2.68327
• Molar Refractivity: 104.2414 cm^3
• Polarizability: 35.823578 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -3.55