4-[2-(cyclopent-2-en-1-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one

• ChemBase ID: 625571
• Molecular Formular: C17H19FN2O2
• Molecular Mass: 302.3433632
• Monoisotopic Mass: 302.14305608
• SMILES: N1(C(=O)CC2C=CCC2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)CC1C=CCC1
• InChI: InChI=1S/C17H19FN2O2/c18-14-7-3-6-13(11-14)16-17(22)19-8-9-20(16)15(21)10-12-4-1-2-5-12/h1,3-4,6-7,11-12,16H,2,5,8-10H2,(H,19,22)
• InChIKey: HUJPEYSIDGIVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(cyclopent-2-en-1-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one
• IUPAC Traditional name: 4-[2-(cyclopent-2-en-1-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one
• Synonyms: 4-(2-cyclopenten-1-ylacetyl)-3-(3-fluorophenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.363834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7150002
• LogD (pH = 7.4): 1.7149999
• Log P: 1.7150004
• Molar Refractivity: 81.961 cm^3
• Polarizability: 30.98033 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.42
• LOG S: -2.16
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3