3-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 794788
• Molecular Formular: C28H40N4O2
• Molecular Mass: 464.6428
• Monoisotopic Mass: 464.31512654
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C28H40N4O2/c1-6-24-27(26(33)18-22(5)32(24)19-23-9-8-12-29(23)7-2)28(34)31-15-13-30(14-16-31)25-11-10-20(3)17-21(25)4/h10-11,17-18,23H,6-9,12-16,19H2,1-5H3
• InChIKey: MBNBJCSDLUZFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methylpyridin-4-one
• Synonyms: 3-{[4-(2,4-dimethylphenyl)-1-piperazinyl]carbonyl}-2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4448837
• LogD (pH = 7.4): 3.18986
• Log P: 4.4172196
• Molar Refractivity: 143.3731 cm^3
• Polarizability: 53.107903 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.4
• LOG S: -4.19
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 4