N-[1-(2-chlorophenyl)cyclopropyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase ID: 497673
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: C1(NC(=O)C2CCN(C(=O)COC)CC2)(c2c(Cl)cccc2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC1(CC1)c1ccccc1Cl
• InChI: InChI=1S/C18H23ClN2O3/c1-24-12-16(22)21-10-6-13(7-11-21)17(23)20-18(8-9-18)14-4-2-3-5-15(14)19/h2-5,13H,6-12H2,1H3,(H,20,23)
• InChIKey: IOXSAIWVDFVYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-chlorophenyl)cyclopropyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[1-(2-chlorophenyl)cyclopropyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• Synonyms: N-[1-(2-chlorophenyl)cyclopropyl]-1-(methoxyacetyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.099621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4506372
• LogD (pH = 7.4): 1.4506366
• Log P: 1.4506375
• Molar Refractivity: 92.3317 cm^3
• Polarizability: 35.980186 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.64
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5