2-cyclopropyl-6-methyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 384308
• Molecular Formular: C26H29N3O2S
• Molecular Mass: 447.59236
• Monoisotopic Mass: 447.19804818
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)C1CC1)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1C1CC1)Cc1cccs1)C
• InChI: InChI=1S/C26H29N3O2S/c1-18-5-9-21(10-6-18)27-11-13-28(14-12-27)26(31)24-23(30)16-19(2)29(25(24)20-7-8-20)17-22-4-3-15-32-22/h3-6,9-10,15-16,20H,7-8,11-14,17H2,1-2H3
• InChIKey: JRBUBEMUWBOQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-methyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-cyclopropyl-6-methyl-3-[4-(4-methylphenyl)piperazine-1-carbonyl]-1-(thiophen-2-ylmethyl)pyridin-4-one
• Synonyms: 2-cyclopropyl-6-methyl-3-{[4-(4-methylphenyl)-1-piperazinyl]carbonyl}-1-(2-thienylmethyl)-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.591753
• LogD (pH = 7.4): 4.60126
• Log P: 4.6013827
• Molar Refractivity: 132.5249 cm^3
• Polarizability: 48.847267 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.87
• LOG S: -5.62
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5