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

• ChemBase ID: 606917
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: n1c(noc1C1CN(Cc2nc3c(cc2)cccc3)CCC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1noc(n1)C1CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H21N5O/c1-2-8-20-16(5-1)9-10-19(24-20)15-27-12-4-7-18(14-27)22-25-21(26-28-22)17-6-3-11-23-13-17/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2
• InChIKey: HIJRQRFKNGAMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0436844
• LogD (pH = 7.4): 2.840754
• Log P: 3.7325044
• Molar Refractivity: 117.953 cm^3
• Polarizability: 42.824066 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.2
• LOG S: -3.63
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4