1-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 862630
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: C(=O)(N1C(C=CC1)CCCC)Cn1ccc(=O)cc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)Cn1ccc(=O)cc1
• InChI: InChI=1S/C15H20N2O2/c1-2-3-5-13-6-4-9-17(13)15(19)12-16-10-7-14(18)8-11-16/h4,6-8,10-11,13H,2-3,5,9,12H2,1H3
• InChIKey: KDRUNSIIGQHFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]pyridin-4-one
• Synonyms: 1-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]pyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.313374
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9591179
• LogD (pH = 7.4): 1.9591179
• Log P: 1.9591179
• Molar Refractivity: 77.1057 cm^3
• Polarizability: 28.591713 Å^3
• Polar Surface Area: 40.62 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: 1.84
• LOG S: -2.67
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 5