2-methyl-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase ID: 785843
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)N1CCC(CC1)CCc1ccccc1)C
• Canonical SMILES: O=C(C1CCc2n(C1)c(=O)n(n2)C)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-23-21(27)25-15-18(9-10-19(25)22-23)20(26)24-13-11-17(12-14-24)8-7-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3
• InChIKey: QXHZCJKVQPHQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC Traditional name: 2-methyl-6-[4-(2-phenylethyl)piperidine-1-carbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• Synonyms: 2-methyl-6-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7384531
• LogD (pH = 7.4): 2.7384534
• Log P: 2.7384534
• Molar Refractivity: 104.1444 cm^3
• Polarizability: 39.974216 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.01
• LOG S: -2.75
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 4