1-{2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 848248
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(C2CN(C(=O)Cn3c(=O)cccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H26N4O2/c1-2-3-10-21-13-9-20-19(21)16-7-6-12-22(14-16)18(25)15-23-11-5-4-8-17(23)24/h4-5,8-9,11,13,16H,2-3,6-7,10,12,14-15H2,1H3
• InChIKey: VOXBCZUMXGFJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyridin-2-one
• Synonyms: 1-{2-[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.288258
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.66897637
• LogD (pH = 7.4): 1.3077925
• Log P: 1.3367102
• Molar Refractivity: 98.4502 cm^3
• Polarizability: 37.007977 Å^3
• Polar Surface Area: 58.44 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: 1.27
• LOG S: -2.78
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 6