3-methyl-1-{1-[6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one

• ChemBase ID: 697828
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(cn(nc1)C)c1ncc(C(=O)N2CC(C(=O)CC(C)C)CCC2)cc1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1cnn(c1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)9-19(25)16-5-4-8-24(13-16)20(26)15-6-7-18(21-10-15)17-11-22-23(3)12-17/h6-7,10-12,14,16H,4-5,8-9,13H2,1-3H3
• InChIKey: JQWSDTDUMJIJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-{1-[6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC Traditional name: 3-methyl-1-{1-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• Synonyms: 3-methyl-1-(1-{[6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)butan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.925137
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5050006
• LogD (pH = 7.4): 2.5052655
• Log P: 2.5052688
• Molar Refractivity: 111.996 cm^3
• Polarizability: 39.547108 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.78
• LOG S: -2.45
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5