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

• ChemBase ID: 503107
• Molecular Formular: C22H27F2N3
• Molecular Mass: 371.4666864
• Monoisotopic Mass: 371.21730432
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H27F2N3/c23-19-9-7-18(8-10-19)16-25-11-3-4-20(17-25)26-12-14-27(15-13-26)22-6-2-1-5-21(22)24/h1-2,5-10,20H,3-4,11-17H2
• InChIKey: IYUQJVKDLWQAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4093002
• LogD (pH = 7.4): 3.190138
• Log P: 4.4224954
• Molar Refractivity: 106.8124 cm^3
• Polarizability: 40.372364 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.37
• LOG S: -3.5
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4