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

• ChemBase ID: 501890
• Molecular Formular: C22H28FN3O
• Molecular Mass: 369.4756232
• Monoisotopic Mass: 369.22164075
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3c(O)cccc3)CCC2)CC1
• Canonical SMILES: Oc1ccccc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H28FN3O/c23-20-8-2-3-9-21(20)26-14-12-25(13-15-26)19-7-5-11-24(17-19)16-18-6-1-4-10-22(18)27/h1-4,6,8-10,19,27H,5,7,11-17H2
• InChIKey: PBKOEISOYGMITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.315983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.566522
• LogD (pH = 7.4): 1.9416679
• Log P: 2.7860334
• Molar Refractivity: 108.5769 cm^3
• Polarizability: 41.326305 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -3.32
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4