3-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 505202
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCC)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H28N4O2/c1-4-5-9-23-11-8-21-18(23)16-7-6-10-24(13-16)20(26)17-12-14(2)15(3)22-19(17)25/h8,11-12,16H,4-7,9-10,13H2,1-3H3,(H,22,25)
• InChIKey: HDMOQIWIEXWRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9999944
• LogD (pH = 7.4): 1.6387144
• Log P: 1.667728
• Molar Refractivity: 103.6443 cm^3
• Polarizability: 38.847157 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -3.07
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 5