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

• ChemBase ID: 402409
• Molecular Formular: C23H34FN5
• Molecular Mass: 399.5479632
• Monoisotopic Mass: 399.27982433
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H34FN5/c1-2-3-10-23-25-16-19(26-23)17-27-11-6-7-20(18-27)28-12-14-29(15-13-28)22-9-5-4-8-21(22)24/h4-5,8-9,16,20H,2-3,6-7,10-15,17-18H2,1H3,(H,25,26)
• InChIKey: YJLKCGYNQLYZMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7675791
• LogD (pH = 7.4): 3.1297996
• Log P: 3.955533
• Molar Refractivity: 117.2982 cm^3
• Polarizability: 44.824814 Å^3
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.91
• LOG S: -4.62
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 5