1-[4-(4-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione

• ChemBase ID: 632834
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: n1n(cc(n1)CCCC)C1CCN(C(=O)C(=O)CC(C)C)CC1
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C17H28N4O2/c1-4-5-6-14-12-21(19-18-14)15-7-9-20(10-8-15)17(23)16(22)11-13(2)3/h12-13,15H,4-11H2,1-3H3
• InChIKey: VFIKRWXHUQBZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione
• IUPAC Traditional name: 1-[4-(4-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-4-methylpentane-1,2-dione
• Synonyms: 1-[4-(4-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7163126
• LogD (pH = 7.4): 2.7163172
• Log P: 2.7163172
• Molar Refractivity: 100.5836 cm^3
• Polarizability: 34.37421 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.8
• LOG S: -3.08
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7