3-[4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]propanamide

• ChemBase ID: 575273
• Molecular Formular: C17H22FN5O2
• Molecular Mass: 347.3872832
• Monoisotopic Mass: 347.17575319
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C17H22FN5O2/c18-14-4-2-1-3-13(14)11-16-20-17(25-21-16)12-23-9-7-22(8-10-23)6-5-15(19)24/h1-4H,5-12H2,(H2,19,24)
• InChIKey: DTISLYJZYCGROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]propanamide
• IUPAC Traditional name: 3-[4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]propanamide
• Synonyms: 3-(4-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8324175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1607897
• LogD (pH = 7.4): 0.5730699
• Log P: 1.10748
• Molar Refractivity: 92.7628 cm^3
• Polarizability: 34.77563 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.94
• LOG S: -0.14
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7