1-ethyl-4-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 530291
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H25N3O2/c1-3-22-8-7-18(14-19(22)24)20(25)23-11-9-21(10-12-23)15-17-6-4-5-16(2)13-17/h4-8,13-14H,3,9-12,15H2,1-2H3
• InChIKey: LFWDORCFLIHYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}pyridin-2-one
• Synonyms: 1-ethyl-4-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.08356305
• LogD (pH = 7.4): 1.5562733
• Log P: 1.7578233
• Molar Refractivity: 101.0093 cm^3
• Polarizability: 38.033787 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.29
• LOG S: -2.78
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4