6,7-dimethyl-4-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase ID: 838238
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(n2c(nn1)cccc2)C1CN(Cc2c3c(oc(=O)c2)cc(c(c3)C)C)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)c2nnc3n2cccc3)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C23H24N4O2/c1-15-10-19-18(12-22(28)29-20(19)11-16(15)2)14-26-8-5-6-17(13-26)23-25-24-21-7-3-4-9-27(21)23/h3-4,7,9-12,17H,5-6,8,13-14H2,1-2H3
• InChIKey: GCAKBWALFBEIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-4-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 6,7-dimethyl-4-[(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]chromen-2-one
• Synonyms: 6,7-dimethyl-4-[(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)methyl]-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19727798
• LogD (pH = 7.4): 1.9694642
• Log P: 2.9120986
• Molar Refractivity: 115.592 cm^3
• Polarizability: 42.663204 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.53
• LOG S: -3.19
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3