5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 394488
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c24-19-8-6-17(14-21-19)20(25)23-11-9-22(10-12-23)18-7-5-15-3-1-2-4-16(15)13-18/h1-4,6,8,14,18H,5,7,9-13H2,(H,21,24)
• InChIKey: FRCKMIMMQWPVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.79875904
• LogD (pH = 7.4): 0.93606496
• Log P: 1.4968034
• Molar Refractivity: 98.6586 cm^3
• Polarizability: 37.228317 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -2.51
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2