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

• ChemBase ID: 554758
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N1(C(=O)CCn2cnnc2)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCn1cnnc1
• InChI: InChI=1S/C17H22N4O3/c1-23-14-2-4-15(5-3-14)24-16-6-10-21(11-7-16)17(22)8-9-20-12-18-19-13-20/h2-5,12-13,16H,6-11H2,1H3
• InChIKey: GMJRUEQDLJMYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.032329876
• LogD (pH = 7.4): -0.032057762
• Log P: -0.032054294
• Molar Refractivity: 90.9727 cm^3
• Polarizability: 34.292095 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.11
• LOG S: -2.56
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6