2-(2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}ethyl)pyridine

• ChemBase ID: 534297
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1c(onc1Cc1ccccc1)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-2-8-18(9-3-1)16-21-24-22(27-25-21)17-26-15-7-5-11-20(26)13-12-19-10-4-6-14-23-19/h1-4,6,8-10,14,20H,5,7,11-13,15-17H2
• InChIKey: LJBCXSINEQZLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}ethyl)pyridine
• IUPAC Traditional name: 2-(2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}ethyl)pyridine
• Synonyms: 2-(2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-piperidinyl}ethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.107195
• LogD (pH = 7.4): 3.7986948
• Log P: 4.182408
• Molar Refractivity: 107.0902 cm^3
• Polarizability: 40.94074 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.33
• LOG S: -3.75
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 7