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

• ChemBase ID: 849825
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: n1c(noc1CN1CC(C(=O)c2ccccc2)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O4/c26-21(15-5-2-1-3-6-15)17-7-4-10-25(12-17)13-20-23-22(24-29-20)16-8-9-18-19(11-16)28-14-27-18/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2
• InChIKey: FFHRZRNJVLACLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.492819
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4052932
• LogD (pH = 7.4): 3.6625443
• Log P: 3.7698383
• Molar Refractivity: 117.7668 cm^3
• Polarizability: 41.516376 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.24
• LOG S: -2.4
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5