N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 569224
• Molecular Formular: C17H21FN4O2
• Molecular Mass: 332.3726432
• Monoisotopic Mass: 332.16485415
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)nonc1C
• Canonical SMILES: CN(C(=O)c1nonc1C)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H21FN4O2/c1-12-16(20-24-19-12)17(23)21(2)14-7-5-9-22(11-14)10-13-6-3-4-8-15(13)18/h3-4,6,8,14H,5,7,9-11H2,1-2H3
• InChIKey: JTFQFQHKSFSPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.25338945
• LogD (pH = 7.4): 1.5929818
• Log P: 1.7286881
• Molar Refractivity: 89.5792 cm^3
• Polarizability: 33.05523 Å^3
• Polar Surface Area: 62.47 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.96
• LOG S: -1.84
• Polar Surface Area: 62.47 Å^2