3-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-4-(2-phenylethyl)piperazin-2-one

• ChemBase ID: 392219
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: C(C(=O)N1CC=C(CC1)c1ccccc1)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)CC1N(CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c29-24(28-16-12-22(13-17-28)21-9-5-2-6-10-21)19-23-25(30)26-14-18-27(23)15-11-20-7-3-1-4-8-20/h1-10,12,23H,11,13-19H2,(H,26,30)
• InChIKey: BVRHNCDMEZWUCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]-4-(2-phenylethyl)piperazin-2-one
• IUPAC Traditional name: 3-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-(2-phenylethyl)piperazin-2-one
• Synonyms: 3-[2-oxo-2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)ethyl]-4-(2-phenylethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.258506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2648772
• LogD (pH = 7.4): 2.540796
• Log P: 2.654108
• Molar Refractivity: 119.8167 cm^3
• Polarizability: 46.11467 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: 3.83
• LOG S: -3.47
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6