N-[2-(1H-imidazol-4-yl)ethyl]-1-[4-(4-methylphenyl)phenyl]piperidin-4-amine

• ChemBase ID: 717516
• Molecular Formular: C23H28N4
• Molecular Mass: 360.49522
• Monoisotopic Mass: 360.23139692
• SMILES: N1(c2ccc(c3ccc(cc3)C)cc2)CCC(CC1)NCCc1nc[nH]c1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)N1CCC(CC1)NCCc1nc[nH]c1
• InChI: InChI=1S/C23H28N4/c1-18-2-4-19(5-3-18)20-6-8-23(9-7-20)27-14-11-21(12-15-27)25-13-10-22-16-24-17-26-22/h2-9,16-17,21,25H,10-15H2,1H3,(H,24,26)
• InChIKey: IHWMOQUCCUVXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-1-[4-(4-methylphenyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-1-[4-(4-methylphenyl)phenyl]piperidin-4-amine
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-1-(4'-methyl-4-biphenylyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453819
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.019085595
• LogD (pH = 7.4): 1.350445
• Log P: 3.8101823
• Molar Refractivity: 112.565 cm^3
• Polarizability: 44.291904 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.74
• LOG S: -4.02
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 6