4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine

• ChemBase ID: 663856
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCOCC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1CCOCC1)Cn1cncc1
• InChI: InChI=1S/C17H26N6O/c1-21-16(12-22-9-6-18-13-22)19-20-17(21)14-2-7-23(8-3-14)15-4-10-24-11-5-15/h6,9,13-15H,2-5,7-8,10-12H2,1H3
• InChIKey: UEUXOBSLERKOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
• IUPAC Traditional name: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
• Synonyms: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(tetrahydro-2H-pyran-4-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.270335
• LogD (pH = 7.4): -2.4004755
• Log P: -0.40827754
• Molar Refractivity: 94.5593 cm^3
• Polarizability: 35.306164 Å^3
• Polar Surface Area: 61.0 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: 1.8
• LOG S: -2.14
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 4