N-[(2-fluorophenyl)methyl]-2-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide

• ChemBase ID: 692538
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: n1c(noc1C1CCN(CC(=O)NCc2c(F)cccc2)CC1)C(C)C
• Canonical SMILES: O=C(CN1CCC(CC1)c1onc(n1)C(C)C)NCc1ccccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-13(2)18-22-19(26-23-18)14-7-9-24(10-8-14)12-17(25)21-11-15-5-3-4-6-16(15)20/h3-6,13-14H,7-12H2,1-2H3,(H,21,25)
• InChIKey: HAHAQXZHJJJXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-2-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-2-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide
• Synonyms: N-(2-fluorobenzyl)-2-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Log P: 2.9641216
• Molar Refractivity: 98.2994 cm^3
• Polarizability: 36.833065 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.004967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8566089
• LogD (pH = 7.4): 2.903775

供应商提供(Chembridge)

• Log P: 2.29
• LOG S: -3.78
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1