2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase ID: 776697
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nc(no1)CCOC)C1N(Cc2cn(nc2)c2ccccc2)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-26-12-10-19-22-20(27-23-19)18-9-5-6-11-24(18)14-16-13-21-25(15-16)17-7-3-2-4-8-17/h2-4,7-8,13,15,18H,5-6,9-12,14H2,1H3
• InChIKey: YAAYRRJPNARBAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(1-phenylpyrazol-4-yl)methyl]piperidine
• Synonyms: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0985084
• LogD (pH = 7.4): 3.0133636
• Log P: 3.0553818
• Molar Refractivity: 105.1826 cm^3
• Polarizability: 40.08584 Å^3
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.88
• LOG S: -2.48
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 7