2-(2-chloro-6-fluorophenyl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 682252
• Molecular Formular: C19H23ClFN3O
• Molecular Mass: 363.8568232
• Monoisotopic Mass: 363.15136827
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H23ClFN3O/c1-14-22-9-12-23(14)11-8-15-5-2-3-10-24(15)19(25)13-16-17(20)6-4-7-18(16)21/h4,6-7,9,12,15H,2-3,5,8,10-11,13H2,1H3
• InChIKey: HNABLDMZXKCVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 1-[(2-chloro-6-fluorophenyl)acetyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9853648
• LogD (pH = 7.4): 2.7532907
• Log P: 2.9982347
• Molar Refractivity: 97.0612 cm^3
• Polarizability: 37.112312 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.55
• LOG S: -4.03
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5