3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4-phenylpyridine

• ChemBase ID: 601795
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C21H22N4O/c1-15-19(18(9-10-22-15)16-6-3-2-4-7-16)21(26)25-13-5-8-17(14-25)20-23-11-12-24-20/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3,(H,23,24)
• InChIKey: UOBAUJJYNGWAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4-phenylpyridine
• IUPAC Traditional name: 3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4-phenylpyridine
• Synonyms: 3-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methyl-4-phenylpyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4005605
• LogD (pH = 7.4): 2.218119
• Log P: 2.2623656
• Molar Refractivity: 101.5383 cm^3
• Polarizability: 39.883568 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.24
• LOG S: -2.79
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3