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

• ChemBase ID: 730654
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ncccc1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C18H26N6O/c1-14(2)11-20-18(25)17-13-24(22-21-17)16-6-9-23(10-7-16)12-15-5-3-4-8-19-15/h3-5,8,13-14,16H,6-7,9-12H2,1-2H3,(H,20,25)
• InChIKey: CJAVQDXXMHTKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.0980873
• Log P: 1.3397785
• Molar Refractivity: 108.0503 cm^3
• Polarizability: 36.9356 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.722011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4310526

供应商提供(Chembridge)

• Log P: 2.11
• LOG S: -3.7
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1