ethyl 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase ID: 560455
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCCc3ccccc3)CCC2)c(onc1C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c(C)noc1C)CCCc1ccccc1
• InChI: InChI=1S/C23H30N2O4/c1-4-28-22(27)23(13-8-12-19-10-6-5-7-11-19)14-9-15-25(16-23)21(26)20-17(2)24-29-18(20)3/h5-7,10-11H,4,8-9,12-16H2,1-3H3
• InChIKey: HNBLBFYELRWIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7219503
• LogD (pH = 7.4): 3.7219594
• Log P: 3.7219596
• Molar Refractivity: 112.2576 cm^3
• Polarizability: 42.502686 Å^3
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.2
• LOG S: -4.76
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 6