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

• ChemBase ID: 579799
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1c(cc(o1)CN(C(=O)C1CN(C(=O)C)CCC1)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccn1)C)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C18H22N4O3/c1-13(23)22-9-5-6-14(11-22)18(24)21(2)12-15-10-17(20-25-15)16-7-3-4-8-19-16/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3
• InChIKey: NHQQCJCQRICSIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49675584
• LogD (pH = 7.4): 0.49676454
• Log P: 0.49676466
• Molar Refractivity: 92.2702 cm^3
• Polarizability: 36.482937 Å^3
• Polar Surface Area: 79.54 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: -0.8
• LOG S: -2.32
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4