ethyl 1-[(2-ethylphenyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 544191
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)Nc1c(CC)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C26H34N2O3/c1-3-22-14-8-9-15-23(22)27-25(30)28-19-17-26(18-20-28,24(29)31-4-2)16-10-13-21-11-6-5-7-12-21/h5-9,11-12,14-15H,3-4,10,13,16-20H2,1-2H3,(H,27,30)
• InChIKey: FCJTWXHTKYQDCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(2-ethylphenyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(2-ethylphenyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-{[(2-ethylphenyl)amino]carbonyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5366335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8820896
• LogD (pH = 7.4): 5.8820896
• Log P: 5.8820896
• Molar Refractivity: 125.3319 cm^3
• Polarizability: 47.921803 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.7
• LOG S: -7.47
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6