N,N-diethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 584886
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ncccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)Cc1ccccn1)CC
• InChI: InChI=1S/C18H26N6O/c1-3-23(4-2)18(25)17-14-24(21-20-17)16-8-11-22(12-9-16)13-15-7-5-6-10-19-15/h5-7,10,14,16H,3-4,8-9,11-13H2,1-2H3
• InChIKey: XXTVEXMUJLGYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-[1-(2-pyridinylmethyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7370436
• LogD (pH = 7.4): 0.7915447
• Log P: 1.0327674
• Molar Refractivity: 108.7 cm^3
• Polarizability: 36.935486 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.46
• LOG S: -2.06
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4