1-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-methylphenoxymethyl)piperidine

• ChemBase ID: 722339
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)c(onc1C)C
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H24N2O3/c1-13-6-4-8-17(10-13)23-12-16-7-5-9-21(11-16)19(22)18-14(2)20-24-15(18)3/h4,6,8,10,16H,5,7,9,11-12H2,1-3H3
• InChIKey: DVSUHTUBFYLTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-methylphenoxymethyl)piperidine
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-methylphenoxymethyl)piperidine
• Synonyms: 1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-[(3-methylphenoxy)methyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -3.48

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.634496
• LogD (pH = 7.4): 2.634505
• Log P: 2.6345053
• Molar Refractivity: 93.8576 cm^3
• Polarizability: 35.042374 Å^3
• Polar Surface Area: 55.57 Å^2