3-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carbonyl)pyridine

• ChemBase ID: 324589
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: n1c(noc1CN1CC(C(=O)c2cnccc2)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N4O4/c26-20(15-3-1-7-22-10-15)16-4-2-8-25(11-16)12-19-23-21(24-29-19)14-5-6-17-18(9-14)28-13-27-17/h1,3,5-7,9-10,16H,2,4,8,11-13H2
• InChIKey: FDNYZRCUYUXALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carbonyl)pyridine
• IUPAC Traditional name: 3-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carbonyl)pyridine
• Synonyms: (1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)(3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.946621
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.3915542
• LogD (pH = 7.4): 2.470774
• Log P: 2.536071
• Molar Refractivity: 115.6099 cm^3
• Polarizability: 40.635452 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.14
• LOG S: -1.48
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 5