1-(4-chloro-2-fluorobenzoyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 470808
• Molecular Formular: C18H21ClFN3O
• Molecular Mass: 349.8302432
• Monoisotopic Mass: 349.13571821
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2c(cc(cc2)Cl)F)CC1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C18H21ClFN3O/c1-12(2)23-10-7-21-17(23)13-5-8-22(9-6-13)18(24)15-4-3-14(19)11-16(15)20/h3-4,7,10-13H,5-6,8-9H2,1-2H3
• InChIKey: DYGANXRTBNWMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-fluorobenzoyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(4-chloro-2-fluorobenzoyl)-4-(1-isopropylimidazol-2-yl)piperidine
• Synonyms: 1-(4-chloro-2-fluorobenzoyl)-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.620409
• LogD (pH = 7.4): 3.2602754
• Log P: 3.2893407
• Molar Refractivity: 93.2068 cm^3
• Polarizability: 35.0696 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.41
• LOG S: -2.96
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3