ethyl 1-(oxane-4-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase ID: 526648
• Molecular Formular: C23H31NO4
• Molecular Mass: 385.49654
• Monoisotopic Mass: 385.22530848
• SMILES: N1(C(=O)C2CCOCC2)CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1CCOCC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H31NO4/c1-2-28-22(26)23(13-6-10-19-8-4-3-5-9-19)14-7-15-24(18-23)21(25)20-11-16-27-17-12-20/h3-6,8-10,20H,2,7,11-18H2,1H3/b10-6+
• InChIKey: QBMYKZMPIALBRC-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(oxane-4-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(oxane-4-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• Synonyms: ethyl 3-[(2E)-3-phenyl-2-propen-1-yl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.314091
• LogD (pH = 7.4): 3.3140924
• Log P: 3.3140924
• Molar Refractivity: 110.2712 cm^3
• Polarizability: 42.674652 Å^3
• Polar Surface Area: 55.84 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: 2.85
• LOG S: -3.57
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5