1-[4-(3-fluorophenyl)phenyl]-N-(1H-imidazol-2-ylmethyl)piperidin-4-amine

• ChemBase ID: 826081
• Molecular Formular: C21H23FN4
• Molecular Mass: 350.4325232
• Monoisotopic Mass: 350.19067498
• SMILES: N1(c2ccc(c3cc(F)ccc3)cc2)CCC(NCc2ncc[nH]2)CC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)N1CCC(CC1)NCc1ncc[nH]1
• InChI: InChI=1S/C21H23FN4/c22-18-3-1-2-17(14-18)16-4-6-20(7-5-16)26-12-8-19(9-13-26)25-15-21-23-10-11-24-21/h1-7,10-11,14,19,25H,8-9,12-13,15H2,(H,23,24)
• InChIKey: HOVGMLLEQZDETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-fluorophenyl)phenyl]-N-(1H-imidazol-2-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-[4-(3-fluorophenyl)phenyl]-N-(1H-imidazol-2-ylmethyl)piperidin-4-amine
• Synonyms: 1-(3'-fluoro-4-biphenylyl)-N-(1H-imidazol-2-ylmethyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62341
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84514314
• LogD (pH = 7.4): 2.474479
• Log P: 3.1941447
• Molar Refractivity: 102.89 cm^3
• Polarizability: 40.331394 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.58
• LOG S: -3.81
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5