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

• ChemBase ID: 849720
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C18H23ClN4O/c1-14-20-9-12-22(14)11-8-17-7-2-3-10-23(17)18(24)21-16-6-4-5-15(19)13-16/h4-6,9,12-13,17H,2-3,7-8,10-11H2,1H3,(H,21,24)
• InChIKey: BCTPNHAYGDHQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.074952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9160221
• LogD (pH = 7.4): 2.6839468
• Log P: 2.9288921
• Molar Refractivity: 97.2547 cm^3
• Polarizability: 36.709625 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -4.15
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4