1-[2-(1-tert-butyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 591685
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1n(c(nc1c1ccccc1)CCN1CCC(C(=O)N)CC1)C(C)(C)C
• Canonical SMILES: NC(=O)C1CCN(CC1)CCc1nc(nn1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-20(2,3)25-17(22-19(23-25)16-7-5-4-6-8-16)11-14-24-12-9-15(10-13-24)18(21)26/h4-8,15H,9-14H2,1-3H3,(H2,21,26)
• InChIKey: HFGRWWHECSEJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-tert-butyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-[2-(1-tert-butyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.052473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5239783
• LogD (pH = 7.4): 1.2344224
• Log P: 2.4989505
• Molar Refractivity: 126.1254 cm^3
• Polarizability: 40.474266 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.94
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6