ethyl 1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase ID: 685244
• Molecular Formular: C23H34N2O5
• Molecular Mass: 418.52646
• Monoisotopic Mass: 418.2467722
• SMILES: C1(CN(C(=O)CCN2OCCCC2)CCC1)(C(=O)OCC)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCN1CCCCO1)CCOc1ccccc1
• InChI: InChI=1S/C23H34N2O5/c1-2-28-22(27)23(13-18-29-20-9-4-3-5-10-20)12-8-14-24(19-23)21(26)11-16-25-15-6-7-17-30-25/h3-5,9-10H,2,6-8,11-19H2,1H3
• InChIKey: NKECOIJENCWZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1935906
• LogD (pH = 7.4): 2.1942058
• Log P: 2.1942136
• Molar Refractivity: 113.9171 cm^3
• Polarizability: 45.061287 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.28
• LOG S: -2.43
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 8