1-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidine-3-carboxamide

• ChemBase ID: 395178
• Molecular Formular: C21H20ClN3O3
• Molecular Mass: 397.8548
• Monoisotopic Mass: 397.1193192
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2cc(Cl)ccc2)CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H20ClN3O3/c22-16-5-1-3-13(9-16)10-19-24-17-7-6-14(11-18(17)28-19)21(27)25-8-2-4-15(12-25)20(23)26/h1,3,5-7,9,11,15H,2,4,8,10,12H2,(H2,23,26)
• InChIKey: UEORDTSQGLHHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidine-3-carboxamide
• Synonyms: 1-{[2-(3-chlorobenzyl)-1,3-benzoxazol-6-yl]carbonyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.54203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.60138
• LogD (pH = 7.4): 2.6013825
• Log P: 2.6013825
• Molar Refractivity: 105.6124 cm^3
• Polarizability: 41.41664 Å^3
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.56
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 4