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

• ChemBase ID: 855005
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC(n2nnc(c2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-14-12-18(20(27)22-15(14)2)21(28)25-10-8-17(9-11-25)26-13-19(23-24-26)16-6-4-3-5-7-16/h3-7,12-13,17H,8-11H2,1-2H3,(H,22,27)
• InChIKey: BFLAIZWAEBRYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5798882
• LogD (pH = 7.4): 1.5797948
• Log P: 1.5798908
• Molar Refractivity: 119.3819 cm^3
• Polarizability: 41.628452 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -2.61
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 3