2-(cyclopentylmethyl)-3-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methoxyethyl)-6-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 774436
• Molecular Formular: C28H39N3O3
• Molecular Mass: 465.62756
• Monoisotopic Mass: 465.29914212
• SMILES: c1(c(n(c(cc1=O)C)CCOC)CC1CCCC1)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: COCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C28H39N3O3/c1-20-9-10-24(21(2)17-20)29-11-13-30(14-12-29)28(33)27-25(19-23-7-5-6-8-23)31(15-16-34-4)22(3)18-26(27)32/h9-10,17-18,23H,5-8,11-16,19H2,1-4H3
• InChIKey: USZVPSSQEOLOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.671197
• LogD (pH = 7.4): 4.6860337
• Log P: 4.6862264
• Molar Refractivity: 140.9871 cm^3
• Polarizability: 52.26839 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -5.51
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 6