ethyl 3-{[3-(4-phenylbenzoyl)piperidine-1-carbonyl]amino}propanoate

• ChemBase ID: 667684
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H28N2O4/c1-2-30-22(27)14-15-25-24(29)26-16-6-9-21(17-26)23(28)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,21H,2,6,9,14-17H2,1H3,(H,25,29)
• InChIKey: RMVQFKDBAXZVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[3-(4-phenylbenzoyl)piperidine-1-carbonyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-[3-(4-phenylbenzoyl)piperidine-1-carbonylamino]propanoate
• Synonyms: ethyl N-{[3-(4-biphenylylcarbonyl)-1-piperidinyl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1553748
• LogD (pH = 7.4): 3.155375
• Log P: 3.155375
• Molar Refractivity: 115.3156 cm^3
• Polarizability: 45.803936 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.78
• LOG S: -6.72
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6