4-(1-butyl-1H-imidazol-2-yl)-1-(4-chloro-2-fluorobenzoyl)piperidine

• ChemBase ID: 552289
• Molecular Formular: C19H23ClFN3O
• Molecular Mass: 363.8568232
• Monoisotopic Mass: 363.15136827
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCC)CC2)c(cc(cc1)Cl)F
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C19H23ClFN3O/c1-2-3-9-23-12-8-22-18(23)14-6-10-24(11-7-14)19(25)16-5-4-15(20)13-17(16)21/h4-5,8,12-14H,2-3,6-7,9-11H2,1H3
• InChIKey: KAALCCWOFIGMLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-butyl-1H-imidazol-2-yl)-1-(4-chloro-2-fluorobenzoyl)piperidine
• IUPAC Traditional name: 4-(1-butylimidazol-2-yl)-1-(4-chloro-2-fluorobenzoyl)piperidine
• Synonyms: 4-(1-butyl-1H-imidazol-2-yl)-1-(4-chloro-2-fluorobenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• Log P: 3.8398569
• Molar Refractivity: 97.913 cm^3
• Polarizability: 36.902046 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1584237
• LogD (pH = 7.4): 3.8091974

供应商提供(Chembridge)

• Log P: 2.13
• LOG S: -3.67
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0