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

• ChemBase ID: 713740
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H24N4O3/c1-13-19-17(21-20-13)7-8-18(23)22-11-9-16(10-12-22)25-15-5-3-14(24-2)4-6-15/h3-6,16H,7-12H2,1-2H3,(H,19,20,21)
• InChIKey: VAXRFMKVTFAYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2671295
• LogD (pH = 7.4): 1.2601529
• Log P: 1.2679247
• Molar Refractivity: 94.9409 cm^3
• Polarizability: 36.04113 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -2.99
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6