3-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine-3-carbonyl}pyridine

• ChemBase ID: 742991
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C18H21N3O3/c1-12(2)16-9-15(20-24-16)18(23)21-8-4-6-14(11-21)17(22)13-5-3-7-19-10-13/h3,5,7,9-10,12,14H,4,6,8,11H2,1-2H3
• InChIKey: XYSAUZNBAVHTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidine-3-carbonyl}pyridine
• IUPAC Traditional name: 3-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidine-3-carbonyl]pyridine
• Synonyms: {1-[(5-isopropyl-3-isoxazolyl)carbonyl]-3-piperidinyl}(3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.843196
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8667438
• LogD (pH = 7.4): 1.8741794
• Log P: 1.8742752
• Molar Refractivity: 90.0332 cm^3
• Polarizability: 33.704117 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.37
• LOG S: -1.9
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4