6-[4-(cyclobutylmethyl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 745518
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCN(CC3CCC3)CC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C22H31N5O2/c1-2-4-19-13-20(29-25-19)15-24-22(28)18-7-8-21(23-14-18)27-11-9-26(10-12-27)16-17-5-3-6-17/h7-8,13-14,17H,2-6,9-12,15-16H2,1H3,(H,24,28)
• InChIKey: KVEJICXSNPGGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(cyclobutylmethyl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[4-(cyclobutylmethyl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-[4-(cyclobutylmethyl)-1-piperazinyl]-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.268564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11987743
• LogD (pH = 7.4): 1.8929476
• Log P: 2.890151
• Molar Refractivity: 114.9629 cm^3
• Polarizability: 42.913628 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -5.5
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 6