6-methyl-4-{3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 644154
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)c3ccccc3)CCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCCC(C1)Cn1nnc(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-15-10-18(11-20(27)22-15)21(28)25-9-5-6-16(12-25)13-26-14-19(23-24-26)17-7-3-2-4-8-17/h2-4,7-8,10-11,14,16H,5-6,9,12-13H2,1H3,(H,22,27)
• InChIKey: UZLOPPWLRXFQGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.966891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6864936
• LogD (pH = 7.4): 1.6863935
• Log P: 1.6864978
• Molar Refractivity: 119.744 cm^3
• Polarizability: 41.62857 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -3.18
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4