3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 606330
• Molecular Formular: C29H35N3O3
• Molecular Mass: 473.6065
• Monoisotopic Mass: 473.267842
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(OC)cccc1)C)C(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)N1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C29H35N3O3/c1-20-10-11-21(2)25(18-20)30-14-16-31(17-15-30)29(34)28-23(4)32(22(3)19-26(28)33)13-12-24-8-6-7-9-27(24)35-5/h6-11,18-19H,12-17H2,1-5H3
• InChIKey: KBXYHJGXKVACHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethylpyridin-4-one
• Synonyms: 3-{[4-(2,5-dimethylphenyl)-1-piperazinyl]carbonyl}-1-[2-(2-methoxyphenyl)ethyl]-2,6-dimethyl-4(1H)-pyridinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.73
• LOG S: -6.72
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 4.9012012
• LogD (pH = 7.4): 4.9090424
• Log P: 4.9091434
• Molar Refractivity: 144.701 cm^3
• Polarizability: 53.29428 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0