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

• ChemBase ID: 855877
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: n1c(noc1CN1CC(C(=O)c2cnccc2)CCC1)c1ncccc1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H19N5O2/c25-18(14-5-3-8-20-11-14)15-6-4-10-24(12-15)13-17-22-19(23-26-17)16-7-1-2-9-21-16/h1-3,5,7-9,11,15H,4,6,10,12-13H2
• InChIKey: OVHGQQUMGHUGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.946621
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8899257
• LogD (pH = 7.4): 1.9417175
• Log P: 2.0023184
• Molar Refractivity: 107.3141 cm^3
• Polarizability: 37.26968 Å^3
• Polar Surface Area: 85.01 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: 1.29
• LOG S: -1.63
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 5