1-[(4-chloro-3-fluorophenyl)methyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 467116
• Molecular Formular: C18H23ClFN3
• Molecular Mass: 335.8467232
• Monoisotopic Mass: 335.15645365
• SMILES: c1(n(ccn1)C(C)C)C1CCN(Cc2cc(c(cc2)Cl)F)CC1
• Canonical SMILES: Clc1ccc(cc1F)CN1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C18H23ClFN3/c1-13(2)23-10-7-21-18(23)15-5-8-22(9-6-15)12-14-3-4-16(19)17(20)11-14/h3-4,7,10-11,13,15H,5-6,8-9,12H2,1-2H3
• InChIKey: VZXUCXKVGOLHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chloro-3-fluorophenyl)methyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-[(4-chloro-3-fluorophenyl)methyl]-4-(1-isopropylimidazol-2-yl)piperidine
• Synonyms: 1-(4-chloro-3-fluorobenzyl)-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3303039
• LogD (pH = 7.4): 3.483281
• Log P: 3.9327452
• Molar Refractivity: 92.8777 cm^3
• Polarizability: 35.495113 Å^3
• Polar Surface Area: 21.06 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: 3.53
• LOG S: -3.66
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4