1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase ID: 374886
• Molecular Formular: C18H26N8O
• Molecular Mass: 370.45204
• Monoisotopic Mass: 370.22295749
• SMILES: n1(c(nnc1C1CCN(Cc2nnc(o2)CC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: CCc1nnc(o1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H26N8O/c1-4-16-21-22-17(27-16)12-25-8-5-14(6-9-25)18-23-20-15(24(18)3)11-26-10-7-19-13(26)2/h7,10,14H,4-6,8-9,11-12H2,1-3H3
• InChIKey: UOISZDRRXCOWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC Traditional name: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• Synonyms: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.0235431
• LogD (pH = 7.4): -0.9757988
• Log P: -0.643719
• Molar Refractivity: 104.4573 cm^3
• Polarizability: 38.08103 Å^3
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.26
• LOG S: -2.42
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 6