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

• ChemBase ID: 313342
• Molecular Formular: C29H41N3O3
• Molecular Mass: 479.65414
• Monoisotopic Mass: 479.31479219
• SMILES: c1(c(n(c(cc1=O)C)CCCOC)CC1CCCC1)C(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: COCCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C29H41N3O3/c1-21-10-11-22(2)25(18-21)30-13-15-31(16-14-30)29(34)28-26(20-24-8-5-6-9-24)32(12-7-17-35-4)23(3)19-27(28)33/h10-11,18-19,24H,5-9,12-17,20H2,1-4H3
• InChIKey: BEUNUAKSOIRCQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.738244
• LogD (pH = 7.4): 4.746085
• Log P: 4.746186
• Molar Refractivity: 145.8525 cm^3
• Polarizability: 54.111053 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -5.84
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 7