3-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-4-(2-phenylethyl)piperazin-2-one

• ChemBase ID: 579958
• Molecular Formular: C25H28FN3O2
• Molecular Mass: 421.5071232
• Monoisotopic Mass: 421.21655537
• SMILES: C(C(=O)N1CC=C(c2ccc(cc2)F)CC1)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(=CC1)c1ccc(cc1)F)CCc1ccccc1
• InChI: InChI=1S/C25H28FN3O2/c26-22-8-6-20(7-9-22)21-11-15-29(16-12-21)24(30)18-23-25(31)27-13-17-28(23)14-10-19-4-2-1-3-5-19/h1-9,11,23H,10,12-18H2,(H,27,31)
• InChIKey: QGSVNWRWXCPMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-4-(2-phenylethyl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-4-(2-phenylethyl)piperazin-2-one
• Synonyms: 3-{2-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}-4-(2-phenylethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4075792
• LogD (pH = 7.4): 2.683497
• Log P: 2.79681
• Molar Refractivity: 120.0331 cm^3
• Polarizability: 45.753086 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.98
• LOG S: -3.83
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6