N-[(3,4-difluorophenyl)methyl]-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 365457
• Molecular Formular: C20H25F2N3O2
• Molecular Mass: 377.4282064
• Monoisotopic Mass: 377.1914835
• SMILES: c1(onc(c1)C)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1onc(c1)C
• InChI: InChI=1S/C20H25F2N3O2/c1-14-9-17(27-24-14)13-25-8-2-3-15(12-25)5-7-20(26)23-11-16-4-6-18(21)19(22)10-16/h4,6,9-10,15H,2-3,5,7-8,11-13H2,1H3,(H,23,26)
• InChIKey: OCLJIWLYMXWPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-{1-[(3-methylisoxazol-5-yl)methyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.008088055
• LogD (pH = 7.4): 1.763321
• Log P: 2.5414042
• Molar Refractivity: 99.757 cm^3
• Polarizability: 37.47168 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.862806
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.74
• LOG S: -3.44
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1