1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 366913
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: c1(C(=O)N2CCN(C/C=C(/CCC=C(C)C)\C)CC2)nc[nH]n1
• Canonical SMILES: C/C(=C\CN1CCN(CC1)C(=O)c1n[nH]cn1)/CCC=C(C)C
• InChI: InChI=1S/C17H27N5O/c1-14(2)5-4-6-15(3)7-8-21-9-11-22(12-10-21)17(23)16-18-13-19-20-16/h5,7,13H,4,6,8-12H2,1-3H3,(H,18,19,20)/b15-7+
• InChIKey: HMPJKIXJPALJJQ-VIZOYTHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.235648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2424164
• LogD (pH = 7.4): 2.226225
• Log P: 2.1839614
• Molar Refractivity: 96.4231 cm^3
• Polarizability: 35.197853 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.41
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6