3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 438403
• Molecular Formular: C25H29N3O2S
• Molecular Mass: 435.58166
• Monoisotopic Mass: 435.19804818
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1cccs1)C)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H29N3O2S/c1-3-22-24(23(29)16-19(2)28(22)18-21-10-7-15-31-21)25(30)27-13-11-26(12-14-27)17-20-8-5-4-6-9-20/h4-10,15-16H,3,11-14,17-18H2,1-2H3
• InChIKey: GQQGWWUNGOYSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-(4-benzylpiperazine-1-carbonyl)-2-ethyl-6-methyl-1-(thiophen-2-ylmethyl)pyridin-4-one
• Synonyms: 3-[(4-benzyl-1-piperazinyl)carbonyl]-2-ethyl-6-methyl-1-(2-thienylmethyl)-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0626225
• LogD (pH = 7.4): 3.9779613
• Log P: 4.020067
• Molar Refractivity: 128.9284 cm^3
• Polarizability: 48.1957 Å^3
• Polar Surface Area: 43.86 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: 2.56
• LOG S: -3.67
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5