1-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]-4-(2-fluorophenyl)piperazine

• ChemBase ID: 321437
• Molecular Formular: C22H35FN4
• Molecular Mass: 374.5385032
• Monoisotopic Mass: 374.28457536
• SMILES: N1(CC(N2CCN(c3c(F)cccc3)CC2)CCC1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H35FN4/c1-2-24-12-9-19(10-13-24)27-11-5-6-20(18-27)25-14-16-26(17-15-25)22-8-4-3-7-21(22)23/h3-4,7-8,19-20H,2,5-6,9-18H2,1H3
• InChIKey: RVTUOWUVRAFNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]-4-(2-fluorophenyl)piperazine
• IUPAC Traditional name: 1-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]-4-(2-fluorophenyl)piperazine
• Synonyms: 1'-ethyl-3-[4-(2-fluorophenyl)-1-piperazinyl]-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.707479
• LogD (pH = 7.4): 0.019691058
• Log P: 2.9389343
• Molar Refractivity: 112.1831 cm^3
• Polarizability: 42.981407 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.31
• LOG S: -2.16
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 3