4-{4-[(benzylamino)methyl]-1H-1,2,3-triazol-1-yl}-N-tert-butylpiperidine-1-carboxamide

• ChemBase ID: 491797
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: n1n(cc(n1)CNCc1ccccc1)C1CCN(C(=O)NC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CNCc1ccccc1)NC(C)(C)C
• InChI: InChI=1S/C20H30N6O/c1-20(2,3)22-19(27)25-11-9-18(10-12-25)26-15-17(23-24-26)14-21-13-16-7-5-4-6-8-16/h4-8,15,18,21H,9-14H2,1-3H3,(H,22,27)
• InChIKey: PJNKQCHXVQCIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(benzylamino)methyl]-1H-1,2,3-triazol-1-yl}-N-tert-butylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-{4-[(benzylamino)methyl]-1,2,3-triazol-1-yl}-N-tert-butylpiperidine-1-carboxamide
• Synonyms: 4-{4-[(benzylamino)methyl]-1H-1,2,3-triazol-1-yl}-N-(tert-butyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4305117
• LogD (pH = 7.4): 1.2089015
• Log P: 1.5823145
• Molar Refractivity: 117.7581 cm^3
• Polarizability: 41.08813 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -2.29
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6