N-benzyl-4-{[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase ID: 677627
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(nnn(c1)CC1CCN(C(=O)NCc2ccccc2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)c1ccccn1)NCc1ccccc1
• InChI: InChI=1S/C21H24N6O/c28-21(23-14-17-6-2-1-3-7-17)26-12-9-18(10-13-26)15-27-16-20(24-25-27)19-8-4-5-11-22-19/h1-8,11,16,18H,9-10,12-15H2,(H,23,28)
• InChIKey: JEJUYHBOSFNIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-{[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-4-{[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• Synonyms: N-benzyl-4-{[4-(2-pyridinyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5503814
• LogD (pH = 7.4): 2.5503883
• Log P: 2.5503886
• Molar Refractivity: 118.28 cm^3
• Polarizability: 42.186966 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.84
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5