1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-3-ol

• ChemBase ID: 848108
• Molecular Formular: C19H19FN4O2
• Molecular Mass: 354.3781632
• Monoisotopic Mass: 354.14920409
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2CC(O)CCC2)cc1
• Canonical SMILES: OC1CCCN(C1)c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O2/c20-15-6-3-13(4-7-15)10-17-22-19(26-23-17)14-5-8-18(21-11-14)24-9-1-2-16(25)12-24/h3-8,11,16,25H,1-2,9-10,12H2
• InChIKey: QRONTCKASQDEBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-3-ol
• Synonyms: 1-{5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869829
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5688083
• LogD (pH = 7.4): 3.6478074
• Log P: 3.6489184
• Molar Refractivity: 107.4271 cm^3
• Polarizability: 36.09329 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.67
• LOG S: -5.51
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4