N-(4-fluorophenyl)-1-(1H-imidazol-4-ylmethyl)piperidin-3-amine

• ChemBase ID: 776507
• Molecular Formular: C15H19FN4
• Molecular Mass: 274.3365632
• Monoisotopic Mass: 274.15937485
• SMILES: n1c(c[nH]c1)CN1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C15H19FN4/c16-12-3-5-13(6-4-12)19-14-2-1-7-20(9-14)10-15-8-17-11-18-15/h3-6,8,11,14,19H,1-2,7,9-10H2,(H,17,18)
• InChIKey: KFFPFPIDNYFXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-(1H-imidazol-4-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-(4-fluorophenyl)-1-(1H-imidazol-4-ylmethyl)piperidin-3-amine
• Synonyms: N-(4-fluorophenyl)-1-(1H-imidazol-4-ylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.100289755
• LogD (pH = 7.4): 1.3952469
• Log P: 1.76041
• Molar Refractivity: 78.7437 cm^3
• Polarizability: 29.375744 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.45
• LOG S: -2.59
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 4