2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(quinolin-6-yl)piperidine-1-carboxamide

• ChemBase ID: 687810
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)Nc2cc3c(nccc3)cc2)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1C(=O)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H23N5O3/c1-27-12-9-18-23-19(28-24-18)17-6-2-3-11-25(17)20(26)22-15-7-8-16-14(13-15)5-4-10-21-16/h4-5,7-8,10,13,17H,2-3,6,9,11-12H2,1H3,(H,22,26)
• InChIKey: CSJUOEHRJCFJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(quinolin-6-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(quinolin-6-yl)piperidine-1-carboxamide
• Synonyms: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-quinolin-6-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.334576
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7783403
• LogD (pH = 7.4): 2.8136368
• Log P: 2.8141086
• Molar Refractivity: 105.5326 cm^3
• Polarizability: 40.43854 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.39
• LOG S: -3.17
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 5