5-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 382633
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCC)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C20H25N5O2/c1-3-4-8-24-10-7-22-18(24)15-6-5-9-25(13-15)20(27)17-11-16(12-21)19(26)23-14(17)2/h7,10-11,15H,3-6,8-9,13H2,1-2H3,(H,23,26)
• InChIKey: IQYTYMFZFQDHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-{[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9732842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4004527
• LogD (pH = 7.4): 0.5572731
• Log P: 0.70892555
• Molar Refractivity: 104.3408 cm^3
• Polarizability: 38.70573 Å^3
• Polar Surface Area: 91.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -2.65
• Polar Surface Area: 94.78 Å^2
• Rotatable Bonds: 5