ethyl 1-(cyclohexylcarbamoyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase ID: 708866
• Molecular Formular: C23H34N2O4
• Molecular Mass: 402.52706
• Monoisotopic Mass: 402.25185758
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)NC1CCCCC1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C23H34N2O4/c1-2-28-21(26)23(15-18-29-20-11-7-4-8-12-20)13-16-25(17-14-23)22(27)24-19-9-5-3-6-10-19/h4,7-8,11-12,19H,2-3,5-6,9-10,13-18H2,1H3,(H,24,27)
• InChIKey: FWMKFMIPKAXGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(cyclohexylcarbamoyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(cyclohexylcarbamoyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(cyclohexylamino)carbonyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5803328
• LogD (pH = 7.4): 3.5803335
• Log P: 3.5803335
• Molar Refractivity: 112.0371 cm^3
• Polarizability: 43.969734 Å^3
• Polar Surface Area: 67.87 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: 4.5
• LOG S: -5.72
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6