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

• ChemBase ID: 655814
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)c2c[nH]c(=O)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-19-9-8-17(13-23-19)21(27)25-11-4-7-18(15-25)20-22-10-12-24(20)14-16-5-2-1-3-6-16/h1-3,5-6,8-10,12-13,18H,4,7,11,14-15H2,(H,23,26)
• InChIKey: GGMYDCXOWFQWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82333153
• LogD (pH = 7.4): 1.4438956
• Log P: 1.4706788
• Molar Refractivity: 104.2071 cm^3
• Polarizability: 39.23057 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: 0.49
• LOG S: -2.26
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4