5-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 443939
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccccc3)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-16-12-20(27)19(13-24-16)22(28)26-10-5-8-18(15-26)21-23-9-11-25(21)14-17-6-3-2-4-7-17/h2-4,6-7,9,11-13,18H,5,8,10,14-15H2,1H3,(H,24,27)
• InChIKey: LNCVKRRFUKTXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-[3-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
• Synonyms: 5-{[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.123601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.434487
• LogD (pH = 7.4): 2.0552895
• Log P: 2.0818305
• Molar Refractivity: 109.6724 cm^3
• Polarizability: 41.07139 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.67
• LOG S: -2.52
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4