1-benzyl-N-(2-methyl-2H-1,2,3-triazol-4-yl)piperidin-4-amine

• ChemBase ID: 613705
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: n1c(cnn1C)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Cn1ncc(n1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H21N5/c1-19-16-11-15(18-19)17-14-7-9-20(10-8-14)12-13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3,(H,17,18)
• InChIKey: JFFJEAOJFFTKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(2-methyl-2H-1,2,3-triazol-4-yl)piperidin-4-amine
• IUPAC Traditional name: 1-benzyl-N-(2-methyl-1,2,3-triazol-4-yl)piperidin-4-amine
• Synonyms: 1-benzyl-N-(2-methyl-2H-1,2,3-triazol-4-yl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.117886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3266633
• LogD (pH = 7.4): 0.42557165
• Log P: 1.5439206
• Molar Refractivity: 94.461 cm^3
• Polarizability: 30.576668 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -1.69
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4