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

• ChemBase ID: 409832
• Molecular Formular: C16H25FN2O
• Molecular Mass: 280.3809032
• Monoisotopic Mass: 280.19509165
• SMILES: N1(C(CN(Cc2cc(F)ccc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cccc(c1)F
• InChI: InChI=1S/C16H25FN2O/c1-13(2)19-8-7-18(12-16(19)6-9-20)11-14-4-3-5-15(17)10-14/h3-5,10,13,16,20H,6-9,11-12H2,1-2H3
• InChIKey: MSVANZSYHOLVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-fluorophenyl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(3-fluorophenyl)methyl]-1-isopropylpiperazin-2-yl}ethanol
• Synonyms: 2-[4-(3-fluorobenzyl)-1-isopropyl-2-piperazinyl]ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.07
• LOG S: -0.46
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -0.95335275
• LogD (pH = 7.4): 0.7365036
• Log P: 2.107472
• Molar Refractivity: 80.8625 cm^3
• Polarizability: 31.332293 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.921745
• H Acceptors: 3
• H Donor: 1