4,6-dimethyl-3-[2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 501304
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(C(=O)N2C(c3nn(cc3)C)CCCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H22N4O2/c1-11-10-12(2)18-16(22)15(11)17(23)21-8-5-4-6-14(21)13-7-9-20(3)19-13/h7,9-10,14H,4-6,8H2,1-3H3,(H,18,22)
• InChIKey: INRJXSZUEWDLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-[2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dimethyl-3-[2-(1-methylpyrazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 4,6-dimethyl-3-{[2-(1-methyl-1H-pyrazol-3-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98603696
• LogD (pH = 7.4): 0.9859861
• Log P: 0.986076
• Molar Refractivity: 100.7174 cm^3
• Polarizability: 33.32439 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.24
• LOG S: -3.01
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 2