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

• ChemBase ID: 314688
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1c(cc(o1)CNC(=O)C1CN(CC(=O)N)CCC1)c1ncccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H21N5O3/c18-16(23)11-22-7-3-4-12(10-22)17(24)20-9-13-8-15(21-25-13)14-5-1-2-6-19-14/h1-2,5-6,8,12H,3-4,7,9-11H2,(H2,18,23)(H,20,24)
• InChIKey: JKRKKQHCGMHQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.445801
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2393808
• LogD (pH = 7.4): -0.6170024
• Log P: -0.28276506
• Molar Refractivity: 91.0091 cm^3
• Polarizability: 36.17379 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.64
• LOG S: -1.61
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 6