1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 511268
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-11-15(10-21-7-3-5-13(9-21)16(19)22)20-17(23-11)12-4-2-6-14(18)8-12/h2,4,6,8,13H,3,5,7,9-10H2,1H3,(H2,19,22)
• InChIKey: PSBAKBPKHKXPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.824798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29180253
• LogD (pH = 7.4): 1.4738004
• Log P: 2.1884575
• Molar Refractivity: 99.8941 cm^3
• Polarizability: 35.11613 Å^3
• Polar Surface Area: 72.36 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: 2.29
• LOG S: -3.59
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 4