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

• ChemBase ID: 568735
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: n1c(cco1)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1nocc1
• InChI: InChI=1S/C19H24FN3O2/c20-17-4-1-16(2-5-17)13-21-19(24)6-3-15-7-10-23(11-8-15)14-18-9-12-25-22-18/h1-2,4-5,9,12,15H,3,6-8,10-11,13-14H2,(H,21,24)
• InChIKey: OBOCJDWMIFEIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(4-fluorobenzyl)-3-[1-(3-isoxazolylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.712117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33541217
• LogD (pH = 7.4): 1.9826503
• Log P: 2.3508492
• Molar Refractivity: 94.6264 cm^3
• Polarizability: 35.996666 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.23
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7