ethyl 1-(4-ethenylbenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 601817
• Molecular Formular: C26H31NO3
• Molecular Mass: 405.52924
• Monoisotopic Mass: 405.23039386
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)c1ccc(C=C)cc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C26H31NO3/c1-3-21-12-14-23(15-13-21)24(28)27-19-17-26(18-20-27,25(29)30-4-2)16-8-11-22-9-6-5-7-10-22/h3,5-7,9-10,12-15H,1,4,8,11,16-20H2,2H3
• InChIKey: LDBITXFHEXWXEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-ethenylbenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-ethenylbenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(3-phenylpropyl)-1-(4-vinylbenzoyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.607277
• LogD (pH = 7.4): 5.6072774
• Log P: 5.6072774
• Molar Refractivity: 120.9147 cm^3
• Polarizability: 46.495632 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.91
• LOG S: -6.88
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7