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

• ChemBase ID: 863232
• Molecular Formular: C22H35FN4
• Molecular Mass: 374.5385032
• Monoisotopic Mass: 374.28457536
• SMILES: N1(CC(N2CCN(c3ccc(cc3)F)CC2)CCC1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H35FN4/c1-2-24-12-9-21(10-13-24)27-11-3-4-22(18-27)26-16-14-25(15-17-26)20-7-5-19(23)6-8-20/h5-8,21-22H,2-4,9-18H2,1H3
• InChIKey: VVYQVRDLKQKOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9787607
• LogD (pH = 7.4): -0.19381624
• Log P: 2.9389343
• Molar Refractivity: 112.1831 cm^3
• Polarizability: 42.980087 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: -1.97
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 3