1-cyclopentyl-4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-2-one

• ChemBase ID: 471545
• Molecular Formular: C19H26FN3O2
• Molecular Mass: 347.4270432
• Monoisotopic Mass: 347.20090531
• SMILES: N1(C(=O)C(c2cc(F)ccc2)N(C)C)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: CN(C(C(=O)N1CCN(C(=O)C1)C1CCCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C19H26FN3O2/c1-21(2)18(14-6-5-7-15(20)12-14)19(25)22-10-11-23(17(24)13-22)16-8-3-4-9-16/h5-7,12,16,18H,3-4,8-11,13H2,1-2H3
• InChIKey: MTDCAKXSSFXYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-2-one
• Synonyms: 1-cyclopentyl-4-[(dimethylamino)(3-fluorophenyl)acetyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.427776
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5086593
• LogD (pH = 7.4): 1.6177455
• Log P: 1.6892633
• Molar Refractivity: 94.407 cm^3
• Polarizability: 36.42526 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -3.84
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4