N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 622557
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1ccc(c2nc(no2)CC)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-2-19-24-20(28-25-19)15-8-10-17(11-9-15)23-21(27)26-13-4-3-7-18(26)16-6-5-12-22-14-16/h5-6,8-12,14,18H,2-4,7,13H2,1H3,(H,23,27)
• InChIKey: HJVCGKPXGBXBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• Synonyms: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-pyridin-3-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.670638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8157523
• LogD (pH = 7.4): 3.883879
• Log P: 3.8848405
• Molar Refractivity: 118.628 cm^3
• Polarizability: 40.663467 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.69
• LOG S: -2.95
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4