N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-amine

• ChemBase ID: 529168
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: o1c(nnc1NC1CN(Cc2ccc(F)cc2)CCC1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)Nc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H21FN4O/c18-14-7-3-12(4-8-14)10-22-9-1-2-15(11-22)19-17-21-20-16(23-17)13-5-6-13/h3-4,7-8,13,15H,1-2,5-6,9-11H2,(H,19,21)
• InChIKey: OTNMBRHTEVYQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1-[(4-fluorophenyl)methyl]piperidin-3-amine
• Synonyms: N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-1-(4-fluorobenzyl)piperidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.77041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.412777
• LogD (pH = 7.4): 2.0243778
• Log P: 2.3659587
• Molar Refractivity: 88.5499 cm^3
• Polarizability: 32.416874 Å^3
• Polar Surface Area: 54.19 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: 1.75
• LOG S: -3.0
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5