N-[(2S)-1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]acetamide

• ChemBase ID: 488005
• Molecular Formular: C19H33N5O2
• Molecular Mass: 363.49762
• Monoisotopic Mass: 363.26342532
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)[C@@H](NC(=O)C)CC(C)C)CC1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)n1nnc(c1)C(C)(C)C)NC(=O)C)C
• InChI: InChI=1S/C19H33N5O2/c1-13(2)11-16(20-14(3)25)18(26)23-9-7-15(8-10-23)24-12-17(21-22-24)19(4,5)6/h12-13,15-16H,7-11H2,1-6H3,(H,20,25)/t16-/m0/s1
• InChIKey: DTALQDDCGOJPNC-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-1-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]acetamide
• Synonyms: N-((1S)-1-{[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-3-methylbutyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.610536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9224248
• LogD (pH = 7.4): 1.9224259
• Log P: 1.9224283
• Molar Refractivity: 112.3056 cm^3
• Polarizability: 39.193516 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: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.88
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6