N3-[2-(2,4-dichlorophenyl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 669425
• Molecular Formular: C15H19Cl2N3O2
• Molecular Mass: 344.23626
• Monoisotopic Mass: 343.08543222
• SMILES: N1(C(=O)N)CC(C(=O)NCCc2c(cc(cc2)Cl)Cl)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H19Cl2N3O2/c16-12-4-3-10(13(17)8-12)5-6-19-14(21)11-2-1-7-20(9-11)15(18)22/h3-4,8,11H,1-2,5-7,9H2,(H2,18,22)(H,19,21)
• InChIKey: LVFWUTZPBWDUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(2,4-dichlorophenyl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[2-(2,4-dichlorophenyl)ethyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[2-(2,4-dichlorophenyl)ethyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9504933
• LogD (pH = 7.4): 1.9504935
• Log P: 1.9504935
• Molar Refractivity: 86.86 cm^3
• Polarizability: 33.548058 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.75
• LOG S: -3.39
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4