3-(3-methoxyphenoxymethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidine

• ChemBase ID: 842181
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)cc(no1)CC(C)C
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C21H28N2O4/c1-15(2)10-17-11-20(27-22-17)21(24)23-9-5-6-16(13-23)14-26-19-8-4-7-18(12-19)25-3/h4,7-8,11-12,15-16H,5-6,9-10,13-14H2,1-3H3
• InChIKey: MKRHNUPUIPAQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenoxymethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidine
• IUPAC Traditional name: 3-(3-methoxyphenoxymethyl)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidine
• Synonyms: 1-[(3-isobutyl-5-isoxazolyl)carbonyl]-3-[(3-methoxyphenoxy)methyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.29
• LOG S: -3.87
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 103.7839 cm^3
• Polarizability: 39.5661 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1159751
• LogD (pH = 7.4): 3.1159759
• Log P: 3.1159759