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

• ChemBase ID: 426485
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1c(onc1COc1ccccc1)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-21(18-10-4-5-11-22-18)16-7-6-12-25(13-16)14-20-23-19(24-28-20)15-27-17-8-2-1-3-9-17/h1-5,8-11,16H,6-7,12-15H2
• InChIKey: AAOGVPXDQBAWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.381616
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2358837
• LogD (pH = 7.4): 2.8625884
• Log P: 2.8808854
• Molar Refractivity: 104.6464 cm^3
• Polarizability: 39.99764 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.47
• LOG S: -2.37
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 7