5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-2-one

• ChemBase ID: 553309
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(n2c(nn1)cccc2)CN1C(=O)CCC(C1)(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1nnc2n1cccc2)C
• InChI: InChI=1S/C19H26N4O/c1-15(2)7-6-10-19(3)11-9-18(24)22(14-19)13-17-21-20-16-8-4-5-12-23(16)17/h4-5,7-8,12H,6,9-11,13-14H2,1-3H3
• InChIKey: AWRQDVDJIMZINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-2-one
• IUPAC Traditional name: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-2-one
• Synonyms: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.114701
• LogD (pH = 7.4): 2.1148136
• Log P: 2.114815
• Molar Refractivity: 98.4621 cm^3
• Polarizability: 36.581425 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.26
• LOG S: -5.17
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 5