N-[(3,4-difluorophenyl)methyl]-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 429225
• Molecular Formular: C18H22F2N4O2
• Molecular Mass: 364.3896864
• Monoisotopic Mass: 364.1710824
• SMILES: n1c(noc1)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1nocn1
• InChI: InChI=1S/C18H22F2N4O2/c19-15-5-3-14(8-16(15)20)9-21-18(25)6-4-13-2-1-7-24(10-13)11-17-22-12-26-23-17/h3,5,8,12-13H,1-2,4,6-7,9-11H2,(H,21,25)
• InChIKey: LCLBZUTZVHMXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5202674
• LogD (pH = 7.4): 2.340071
• Log P: 2.372312
• Molar Refractivity: 93.9728 cm^3
• Polarizability: 34.895706 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -3.08
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7