3-[(4-cyclopentylpiperazin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase ID: 543218
• Molecular Formular: C22H32FN3O2
• Molecular Mass: 389.5067832
• Monoisotopic Mass: 389.2478555
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCN(CC1)C1CCCC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H32FN3O2/c23-19-8-6-18(7-9-19)16-26-11-3-10-22(28,21(26)27)17-24-12-14-25(15-13-24)20-4-1-2-5-20/h6-9,20,28H,1-5,10-17H2
• InChIKey: KBLNRRZTUWUPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-cyclopentylpiperazin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-[(4-cyclopentylpiperazin-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 3-[(4-cyclopentyl-1-piperazinyl)methyl]-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.12

JChem

• Molar Refractivity: 108.5239 cm^3
• Polarizability: 42.143246 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.4418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79925114
• LogD (pH = 7.4): 0.81697226
• Log P: 2.3811684