({5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 404394
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(C(=O)N2CC(c3n(c(nn3)CN(C)C)C)CCC2)c(oc(c1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-12-9-15(13(2)25-12)18(24)23-8-6-7-14(10-23)17-20-19-16(22(17)5)11-21(3)4/h9,14H,6-8,10-11H2,1-5H3
• InChIKey: XXFCIZXGVIOGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: ({5-[1-(2,5-dimethyl-3-furoyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.519055
• LogD (pH = 7.4): 0.4674114
• Log P: 0.5185984
• Molar Refractivity: 99.7629 cm^3
• Polarizability: 36.40363 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.11
• LOG S: -2.67
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4