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

• ChemBase ID: 721402
• Molecular Formular: C13H24N6O
• Molecular Mass: 280.36926
• Monoisotopic Mass: 280.20115942
• SMILES: n1c([nH]nc1CNC(=O)CC1CCN(CC1)CCC)N
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H24N6O/c1-2-5-19-6-3-10(4-7-19)8-12(20)15-9-11-16-13(14)18-17-11/h10H,2-9H2,1H3,(H,15,20)(H3,14,16,17,18)
• InChIKey: ZYIOBNRITVZJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.32462
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9524798
• LogD (pH = 7.4): -1.4741305
• Log P: -0.6715698
• Molar Refractivity: 80.0951 cm^3
• Polarizability: 29.672558 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.19
• LOG S: -2.39
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 6