N-(2-chloro-6-methylphenyl)-3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase ID: 552722
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C18H23ClN4O/c1-3-22-11-9-20-17(22)14-7-5-10-23(12-14)18(24)21-16-13(2)6-4-8-15(16)19/h4,6,8-9,11,14H,3,5,7,10,12H2,1-2H3,(H,21,24)
• InChIKey: DBAUVXCWBQTZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-methylphenyl)-3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-6-methylphenyl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
• Synonyms: N-(2-chloro-6-methylphenyl)-3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7841053
• LogD (pH = 7.4): 3.4238594
• Log P: 3.452917
• Molar Refractivity: 97.9201 cm^3
• Polarizability: 36.642914 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: 2.6
• LOG S: -3.95
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3