ethyl 1-(4-ethenylbenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase ID: 554700
• Molecular Formular: C25H29NO3
• Molecular Mass: 391.50266
• Monoisotopic Mass: 391.21474379
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)c1ccc(C=C)cc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C25H29NO3/c1-3-20-10-12-22(13-11-20)23(27)26-18-16-25(17-19-26,24(28)29-4-2)15-14-21-8-6-5-7-9-21/h3,5-13H,1,4,14-19H2,2H3
• InChIKey: NHNOEQQZYLMGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-ethenylbenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-ethenylbenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(2-phenylethyl)-1-(4-vinylbenzoyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Polarizability: 44.728302 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1627083
• LogD (pH = 7.4): 5.1627088
• Log P: 5.1627088
• Molar Refractivity: 116.3137 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 4.38
• LOG S: -6.15