1-(oxan-4-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 670412
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1c(cc(o1)CNC(=O)C1CN(C2CCOCC2)CCC1)c1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H26N4O3/c25-20(16-4-2-8-24(14-16)17-5-9-26-10-6-17)22-13-18-11-19(23-27-18)15-3-1-7-21-12-15/h1,3,7,11-12,16-17H,2,4-6,8-10,13-14H2,(H,22,25)
• InChIKey: NVJOIRJCDNVHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(oxan-4-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide
• Synonyms: N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.54745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8369942
• LogD (pH = 7.4): -1.7838061
• Log P: 0.62153
• Molar Refractivity: 101.9498 cm^3
• Polarizability: 40.434727 Å^3
• Polar Surface Area: 80.49 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: 1.41
• LOG S: -3.1
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5