3-[3-(propan-2-yloxy)benzoyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine

• ChemBase ID: 822377
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)ncn[nH]1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1ncn[nH]1)C
• InChI: InChI=1S/C18H22N4O3/c1-12(2)25-15-7-3-5-13(9-15)16(23)14-6-4-8-22(10-14)18(24)17-19-11-20-21-17/h3,5,7,9,11-12,14H,4,6,8,10H2,1-2H3,(H,19,20,21)
• InChIKey: IFWNZYXBMITTCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yloxy)benzoyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-(2H-1,2,4-triazole-3-carbonyl)piperidine
• Synonyms: (3-isopropoxyphenyl)[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.165002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7826762
• LogD (pH = 7.4): 0.75813586
• Log P: 1.8654163
• Molar Refractivity: 94.9441 cm^3
• Polarizability: 35.30267 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -2.91
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5