N-(3-chlorophenyl)-3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase ID: 532072
• Molecular Formular: C17H21ClN4O
• Molecular Mass: 332.82784
• Monoisotopic Mass: 332.14038899
• SMILES: c1(C2CN(C(=O)Nc3cc(Cl)ccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN4O/c1-2-21-10-8-19-16(21)13-5-4-9-22(12-13)17(23)20-15-7-3-6-14(18)11-15/h3,6-8,10-11,13H,2,4-5,9,12H2,1H3,(H,20,23)
• InChIKey: QKLBNTAASZUVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-chlorophenyl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
• Synonyms: N-(3-chlorophenyl)-3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.093306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.270684
• LogD (pH = 7.4): 2.9104445
• Log P: 2.9394958
• Molar Refractivity: 92.8789 cm^3
• Polarizability: 34.868076 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.65
• LOG S: -3.89
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3