1-[(4-fluorophenyl)methyl]-4-[4-(piperidin-3-yl)benzoyl]piperazine

• ChemBase ID: 511326
• Molecular Formular: C23H28FN3O
• Molecular Mass: 381.4863232
• Monoisotopic Mass: 381.22164075
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C23H28FN3O/c24-22-9-3-18(4-10-22)17-26-12-14-27(15-13-26)23(28)20-7-5-19(6-8-20)21-2-1-11-25-16-21/h3-10,21,25H,1-2,11-17H2
• InChIKey: KZUCCSNGWNQACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-[4-(piperidin-3-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-[4-(piperidin-3-yl)benzoyl]piperazine
• Synonyms: 1-(4-fluorobenzyl)-4-(4-piperidin-3-ylbenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8517649
• LogD (pH = 7.4): 0.6341956
• Log P: 3.1685514
• Molar Refractivity: 111.1529 cm^3
• Polarizability: 42.33144 Å^3
• Polar Surface Area: 35.58 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: 2.27
• LOG S: -3.92
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4