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

• ChemBase ID: 769433
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-2-23-10-9-19(16-21(23)26)22(27)25-13-11-24(12-14-25)20-8-7-17-5-3-4-6-18(17)15-20/h3-6,9-10,16,20H,2,7-8,11-15H2,1H3
• InChIKey: LBSLHPRSTYZGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2183038
• LogD (pH = 7.4): 1.5167651
• Log P: 2.0772874
• Molar Refractivity: 108.3039 cm^3
• Polarizability: 40.91268 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -3.46
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3