1-(carbamoylmethyl)-N-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxamide

• ChemBase ID: 821453
• Molecular Formular: C16H22ClN3O3
• Molecular Mass: 339.81718
• Monoisotopic Mass: 339.13496926
• SMILES: C1(C(=O)NCCOc2c(Cl)cccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCOc1ccccc1Cl
• InChI: InChI=1S/C16H22ClN3O3/c17-13-5-1-2-6-14(13)23-9-7-19-16(22)12-4-3-8-20(10-12)11-15(18)21/h1-2,5-6,12H,3-4,7-11H2,(H2,18,21)(H,19,22)
• InChIKey: BVSQDBSJCYZTEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[2-(2-chlorophenoxy)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.746973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3417513
• LogD (pH = 7.4): 0.33619925
• Log P: 0.755056
• Molar Refractivity: 88.1987 cm^3
• Polarizability: 34.565277 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.46
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7