N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase ID: 630414
• Molecular Formular: C21H22FN3O3
• Molecular Mass: 383.4160832
• Monoisotopic Mass: 383.1645198
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H22FN3O3/c22-17-8-2-1-6-15(17)12-24-11-5-7-16(13-24)23-20(26)14-25-18-9-3-4-10-19(18)28-21(25)27/h1-4,6,8-10,16H,5,7,11-14H2,(H,23,26)
• InChIKey: DMKMUSDTOOFBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.326128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6919235
• LogD (pH = 7.4): 2.2094781
• Log P: 2.4417934
• Molar Refractivity: 102.2429 cm^3
• Polarizability: 39.320034 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -3.04
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 5