3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 340437
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H26N4O2/c1-14-5-7-17(8-6-14)25-13-16-4-3-11-23(12-16)19(24)10-9-18-20-15(2)21-22-18/h5-8,16H,3-4,9-13H2,1-2H3,(H,20,21,22)
• InChIKey: LPQAJJMJAZLXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]propan-1-one
• Synonyms: 3-[(4-methylphenoxy)methyl]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4366226
• LogD (pH = 7.4): 2.429646
• Log P: 2.4374177
• Molar Refractivity: 98.2381 cm^3
• Polarizability: 37.109215 Å^3
• Polar Surface Area: 71.11 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: 2.33
• LOG S: -3.69
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6