3-hydroxy-1-(2-methoxyethyl)-3-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]piperidin-2-one

• ChemBase ID: 660581
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: n12c(nnc1cccc2)C1CCN(CC2(C(=O)N(CCC2)CCOC)O)CC1
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C20H29N5O3/c1-28-14-13-24-9-4-8-20(27,19(24)26)15-23-11-6-16(7-12-23)18-22-21-17-5-2-3-10-25(17)18/h2-3,5,10,16,27H,4,6-9,11-15H2,1H3
• InChIKey: UOCVXGHIUWZRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-(2-methoxyethyl)-3-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-(2-methoxyethyl)-3-[(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)methyl]piperidin-2-one
• Synonyms: 3-hydroxy-1-(2-methoxyethyl)-3-[(4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)methyl]piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4457035
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.7763371
• LogD (pH = 7.4): -2.2461464
• Log P: -0.5161847
• Molar Refractivity: 108.6066 cm^3
• Polarizability: 40.726982 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.84
• LOG S: -2.74
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 6