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

• ChemBase ID: 406576
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: n1c(noc1c1cnc(N2CC(O)CCC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: OC1CCCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H17ClN4O2/c19-14-4-1-3-12(9-14)17-21-18(25-22-17)13-6-7-16(20-10-13)23-8-2-5-15(24)11-23/h1,3-4,6-7,9-10,15,24H,2,5,8,11H2
• InChIKey: AGKYNBVJCBDQFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-ol
• Synonyms: 1-{5-[3-(3-chlorophenyl)-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): 4.0236754
• LogD (pH = 7.4): 4.1022534
• Log P: 4.103358
• Molar Refractivity: 118.0803 cm^3
• Polarizability: 37.207 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.51
• LOG S: -5.74
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 3