2-cyclopropyl-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1-[(4-fluorophenyl)methyl]-6-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 561169
• Molecular Formular: C29H32FN3O2
• Molecular Mass: 473.5816832
• Monoisotopic Mass: 473.2478555
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(F)cc1)C1CC1)C(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: Fc1ccc(cc1)Cn1c(C)cc(=O)c(c1C1CC1)C(=O)N1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C29H32FN3O2/c1-19-4-5-20(2)25(16-19)31-12-14-32(15-13-31)29(35)27-26(34)17-21(3)33(28(27)23-8-9-23)18-22-6-10-24(30)11-7-22/h4-7,10-11,16-17,23H,8-9,12-15,18H2,1-3H3
• InChIKey: LQSQQEOQWBPKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1-[(4-fluorophenyl)methyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-cyclopropyl-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1-[(4-fluorophenyl)methyl]-6-methylpyridin-4-one
• Synonyms: 2-cyclopropyl-3-{[4-(2,5-dimethylphenyl)-1-piperazinyl]carbonyl}-1-(4-fluorobenzyl)-6-methyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.336682
• LogD (pH = 7.4): 5.3445234
• Log P: 5.3446245
• Molar Refractivity: 140.8926 cm^3
• Polarizability: 51.610443 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.86
• LOG S: -6.84
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5