1-[(2-chloro-5-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase ID: 858884
• Molecular Formular: C17H25ClFN3
• Molecular Mass: 325.8519032
• Monoisotopic Mass: 325.17210372
• SMILES: c1(CN2CCN(C3CCN(CC3)C)CC2)c(ccc(c1)F)Cl
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C17H25ClFN3/c1-20-6-4-16(5-7-20)22-10-8-21(9-11-22)13-14-12-15(19)2-3-17(14)18/h2-3,12,16H,4-11,13H2,1H3
• InChIKey: KDSFELICDZANKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-5-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC Traditional name: 1-[(2-chloro-5-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• Synonyms: 1-(2-chloro-5-fluorobenzyl)-4-(1-methylpiperidin-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0634558
• LogD (pH = 7.4): 0.6457959
• Log P: 2.5353148
• Molar Refractivity: 91.1231 cm^3
• Polarizability: 35.219067 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.11
• LOG S: -2.37
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3