2-methyl-1-[3-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 576105
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: N1(C(=O)C(C)C)CC(n2cnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)n1cnnc1)C(C)C
• InChI: InChI=1S/C11H18N4O/c1-9(2)11(16)14-5-3-4-10(6-14)15-7-12-13-8-15/h7-10H,3-6H2,1-2H3
• InChIKey: DWBTYQGPSMMKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[3-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 2-methyl-1-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-isobutyryl-3-(4H-1,2,4-triazol-4-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07236868
• LogD (pH = 7.4): 0.072622485
• Log P: 0.07262572
• Molar Refractivity: 62.8286 cm^3
• Polarizability: 23.335983 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -1.03
• LOG S: -1.25
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2