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

• ChemBase ID: 476410
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(=CC1)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C23H26N4O2/c28-22(26-13-9-19(10-14-26)18-6-2-1-3-7-18)16-21-23(29)25-12-15-27(21)17-20-8-4-5-11-24-20/h1-9,11,21H,10,12-17H2,(H,25,29)
• InChIKey: TXOVCVJNWLFFPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.883146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0441447
• LogD (pH = 7.4): 1.2263504
• Log P: 1.2292463
• Molar Refractivity: 112.3826 cm^3
• Polarizability: 43.437904 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -2.45
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5