N1-(4-chloro-2-ethylphenyl)-3-ethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 423066
• Molecular Formular: C17H24ClN3O2
• Molecular Mass: 337.84436
• Monoisotopic Mass: 337.1557047
• SMILES: C(=O)(N1CC(C(=O)N)(CCC1)CC)Nc1c(cc(cc1)Cl)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)Nc1ccc(cc1CC)Cl)C(=O)N
• InChI: InChI=1S/C17H24ClN3O2/c1-3-12-10-13(18)6-7-14(12)20-16(23)21-9-5-8-17(4-2,11-21)15(19)22/h6-7,10H,3-5,8-9,11H2,1-2H3,(H2,19,22)(H,20,23)
• InChIKey: HWYUKMVNMBLDMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(4-chloro-2-ethylphenyl)-3-ethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1-(4-chloro-2-ethylphenyl)-3-ethylpiperidine-1,3-dicarboxamide
• Synonyms: N~1~-(4-chloro-2-ethylphenyl)-3-ethylpiperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490679
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3094559
• LogD (pH = 7.4): 3.3094556
• Log P: 3.3094559
• Molar Refractivity: 92.9902 cm^3
• Polarizability: 35.20505 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: 2.96
• LOG S: -4.19
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4