N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)acetamide

• ChemBase ID: 342077
• Molecular Formular: C17H21N7O2S
• Molecular Mass: 387.45934
• Monoisotopic Mass: 387.14774395
• SMILES: c1(n2c(nn1)cccc2)C1CN(CC(=O)Nc2sc(nn2)COC)CCC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C17H21N7O2S/c1-26-11-15-20-22-17(27-15)18-14(25)10-23-7-4-5-12(9-23)16-21-19-13-6-2-3-8-24(13)16/h2-3,6,8,12H,4-5,7,9-11H2,1H3,(H,18,22,25)
• InChIKey: JJRSEVXAWULFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)acetamide
• IUPAC Traditional name: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)acetamide
• Synonyms: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.188903
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.71854204
• LogD (pH = 7.4): -0.13167338
• Log P: -0.11477974
• Molar Refractivity: 106.2261 cm^3
• Polarizability: 38.203487 Å^3
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.03
• LOG S: -3.36
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 6