[(2-butyl-1H-imidazol-4-yl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase ID: 548776
• Molecular Formular: C23H35FN4
• Molecular Mass: 386.5492032
• Monoisotopic Mass: 386.28457536
• SMILES: n1c(c[nH]c1CCCC)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C23H35FN4/c1-3-4-7-23-25-15-22(26-23)18-27(2)16-20-6-5-13-28(17-20)14-12-19-8-10-21(24)11-9-19/h8-11,15,20H,3-7,12-14,16-18H2,1-2H3,(H,25,26)
• InChIKey: OMMLCHIHEFZWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-butyl-1H-imidazol-4-yl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC Traditional name: [(2-butyl-1H-imidazol-4-yl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• Synonyms: 1-(2-butyl-1H-imidazol-4-yl)-N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4073253
• LogD (pH = 7.4): 2.0063913
• Log P: 4.2751822
• Molar Refractivity: 115.0572 cm^3
• Polarizability: 44.338856 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.41
• LOG S: -4.52
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 8