N-{1-[4-(4-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl}acetamide

• ChemBase ID: 557149
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: n1n(cc(n1)CCCC)C1CCN(C(=O)C(NC(=O)C)C(C)C)CC1
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)C(=O)C(C(C)C)NC(=O)C
• InChI: InChI=1S/C18H31N5O2/c1-5-6-7-15-12-23(21-20-15)16-8-10-22(11-9-16)18(25)17(13(2)3)19-14(4)24/h12-13,16-17H,5-11H2,1-4H3,(H,19,24)
• InChIKey: AFWPQNNFQXARCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.512764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3459455
• LogD (pH = 7.4): 1.345947
• Log P: 1.34595
• Molar Refractivity: 107.7541 cm^3
• Polarizability: 37.357914 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.55
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7