3-(5-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase ID: 864543
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(noc1CN1[C@@H](CCC[C@@H]1C)C)c1cnccc1
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C15H20N4O/c1-11-5-3-6-12(2)19(11)10-14-17-15(18-20-14)13-7-4-8-16-9-13/h4,7-9,11-12H,3,5-6,10H2,1-2H3/t11-,12+
• InChIKey: VKMJHEUYGVNCSE-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC Traditional name: 3-(5-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• Synonyms: 3-(5-{[(2R*,6S*)-2,6-dimethyl-1-piperidinyl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16396219
• LogD (pH = 7.4): 1.9405358
• Log P: 2.6298773
• Molar Refractivity: 88.7776 cm^3
• Polarizability: 30.349121 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -2.1
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3