1-[2-(1-benzoylpiperidin-2-yl)ethyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 843302
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nnn(c1)CCC1N(C(=O)c2ccccc2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1C(=O)c1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-15(2)21-19(26)18-14-24(23-22-18)13-11-17-10-6-7-12-25(17)20(27)16-8-4-3-5-9-16/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H,21,26)
• InChIKey: PBSSFKBSEXBDOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-benzoylpiperidin-2-yl)ethyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(1-benzoylpiperidin-2-yl)ethyl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(1-benzoyl-2-piperidinyl)ethyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3235855
• LogD (pH = 7.4): 2.3235724
• Log P: 2.323586
• Molar Refractivity: 115.7273 cm^3
• Polarizability: 39.23195 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -4.99
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5