1-[3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase ID: 562200
• Molecular Formular: C20H23FN2O
• Molecular Mass: 326.4078232
• Monoisotopic Mass: 326.17944159
• SMILES: N1(Cc2cc(F)ccc2)CCN(Cc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H23FN2O/c1-16(24)19-6-2-4-17(12-19)14-22-8-10-23(11-9-22)15-18-5-3-7-20(21)13-18/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: OMQCSSXUPOOVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]ethanone
• Synonyms: 1-(3-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060518
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6651225
• LogD (pH = 7.4): 3.037439
• Log P: 3.1865847
• Molar Refractivity: 95.8826 cm^3
• Polarizability: 36.67569 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.95
• LOG S: -2.24
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5