5,6-dimethyl-3-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 551709
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC(n2cnnc2)CC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C15H19N5O2/c1-10-7-13(14(21)18-11(10)2)15(22)19-5-3-12(4-6-19)20-8-16-17-9-20/h7-9,12H,3-6H2,1-2H3,(H,18,21)
• InChIKey: XKRQDKZHKYRLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5,6-dimethyl-3-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5,6-dimethyl-3-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3556781
• LogD (pH = 7.4): -1.355514
• Log P: -1.3554146
• Molar Refractivity: 85.425 cm^3
• Polarizability: 30.721426 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.89
• LOG S: -1.95
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 2