ethyl 1-methyl-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase ID: 375769
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: C1(C(=O)OCC)(CN(CCC1)C)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C)CCOc1ccccc1
• InChI: InChI=1S/C17H25NO3/c1-3-20-16(19)17(10-7-12-18(2)14-17)11-13-21-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3
• InChIKey: QIUWVFYPCZAVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-3-(2-phenoxyethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-methyl-3-(2-phenoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3161659
• LogD (pH = 7.4): 1.329084
• Log P: 2.8199456
• Molar Refractivity: 83.0243 cm^3
• Polarizability: 32.82386 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.78
• LOG S: -1.99
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5