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

• ChemBase ID: 704783
• Molecular Formular: C23H30FN3O2
• Molecular Mass: 399.5016032
• Monoisotopic Mass: 399.23220544
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3cc(c(cc3)O)OC)CCC2)CC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H30FN3O2/c1-29-23-15-18(8-9-22(23)28)16-25-10-4-5-19(17-25)26-11-13-27(14-12-26)21-7-3-2-6-20(21)24/h2-3,6-9,15,19,28H,4-5,10-14,16-17H2,1H3
• InChIKey: AWIMQHAKEOOPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.95116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.80594265
• LogD (pH = 7.4): 2.5888667
• Log P: 3.6232657
• Molar Refractivity: 115.0401 cm^3
• Polarizability: 43.844902 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -3.33
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 4