3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase ID: 741224
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c(onc1C)c1cnc(c2cc(cc(c2)CCC2NCCCC2)O)cc1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C21H24N4O2/c1-14-24-21(27-25-14)16-6-8-20(23-13-16)17-10-15(11-19(26)12-17)5-7-18-4-2-3-9-22-18/h6,8,10-13,18,22,26H,2-5,7,9H2,1H3
• InChIKey: HFHSJSULOPWREV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• Synonyms: 3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-5-(2-piperidin-2-ylethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5801525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61105305
• LogD (pH = 7.4): 1.2447776
• Log P: 3.0738814
• Molar Refractivity: 115.4045 cm^3
• Polarizability: 41.764668 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.16
• LOG S: -2.97
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 5