N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase ID: 343808
• Molecular Formular: C12H22N6O
• Molecular Mass: 266.34268
• Monoisotopic Mass: 266.18550935
• SMILES: n1c([nH]nc1CNC(=O)CC1CCN(CC1)CC)N
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C12H22N6O/c1-2-18-5-3-9(4-6-18)7-11(19)14-8-10-15-12(13)17-16-10/h9H,2-8H2,1H3,(H,14,19)(H3,13,15,16,17)
• InChIKey: NHTKYAKIWJPBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC Traditional name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• Synonyms: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.285795
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3097105
• LogD (pH = 7.4): -1.6927655
• Log P: -0.9960657
• Molar Refractivity: 75.5711 cm^3
• Polarizability: 27.838144 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.72
• LOG S: -1.84
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5