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

• ChemBase ID: 764916
• Molecular Formular: C17H24N8O
• Molecular Mass: 356.42546
• Monoisotopic Mass: 356.20730743
• SMILES: n1(c(nnc1C1CCN(Cc2nc(no2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1noc(n1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H24N8O/c1-12-19-16(26-22-12)11-24-7-4-14(5-8-24)17-21-20-15(23(17)3)10-25-9-6-18-13(25)2/h6,9,14H,4-5,7-8,10-11H2,1-3H3
• InChIKey: ODIANJMLIZUKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.4501305
• LogD (pH = 7.4): -0.3277398
• Log P: 0.007922693
• Molar Refractivity: 99.7046 cm^3
• Polarizability: 36.24861 Å^3
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.28
• LOG S: -1.86
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 5