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

• ChemBase ID: 345778
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCOCC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1Cn1ncnc1)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C16H25N7O/c1-21-15(10-23-12-17-11-18-23)19-20-16(21)13-2-6-22(7-3-13)14-4-8-24-9-5-14/h11-14H,2-10H2,1H3
• InChIKey: WVJMVEJMNGLPPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -4.107347
• LogD (pH = 7.4): -2.6965532
• Log P: -0.7721432
• Molar Refractivity: 104.7853 cm^3
• Polarizability: 34.44103 Å^3
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.15
• LOG S: -1.59
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 4