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

• ChemBase ID: 572493
• Molecular Formular: C24H32FN3O2
• Molecular Mass: 413.5281832
• Monoisotopic Mass: 413.2478555
• SMILES: N1(C2CN(Cc3cc(OCCO)ccc3)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C24H32FN3O2/c25-21-6-8-22(9-7-21)27-11-13-28(14-12-27)23-4-2-10-26(19-23)18-20-3-1-5-24(17-20)30-16-15-29/h1,3,5-9,17,23,29H,2,4,10-16,18-19H2
• InChIKey: JTIOJIACOASSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13770781
• LogD (pH = 7.4): 1.876881
• Log P: 3.4320202
• Molar Refractivity: 119.3515 cm^3
• Polarizability: 45.698597 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -3.42
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7