1-(3-chloro-5-fluorobenzoyl)-3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 760231
• Molecular Formular: C20H23ClFN3O
• Molecular Mass: 375.8675232
• Monoisotopic Mass: 375.15136827
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2cc(cc(c2)F)Cl)CCC1
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H23ClFN3O/c21-17-9-16(10-18(22)11-17)20(26)25-7-2-5-15(13-25)19-23-6-8-24(19)12-14-3-1-4-14/h6,8-11,14-15H,1-5,7,12-13H2
• InChIKey: LMRYFRVUBOKIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-5-fluorobenzoyl)-3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(3-chloro-5-fluorobenzoyl)-3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(3-chloro-5-fluorobenzoyl)-3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2303739
• LogD (pH = 7.4): 3.8682277
• Log P: 3.8970113
• Molar Refractivity: 100.4284 cm^3
• Polarizability: 38.014965 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.7
• LOG S: -4.25
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4