1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 670131
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(C(=O)N2CCN(CC3=CC[C@@H]4C([C@H]3C4)(C)C)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C17H25N5O/c1-17(2)13-4-3-12(14(17)9-13)10-21-5-7-22(8-6-21)16(23)15-18-11-19-20-15/h3,11,13-14H,4-10H2,1-2H3,(H,18,19,20)/t13-,14-/m0/s1
• InChIKey: ACDITQVPMGDXCY-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.25887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13344207
• LogD (pH = 7.4): 1.2503326
• Log P: 1.2408837
• Molar Refractivity: 91.738 cm^3
• Polarizability: 33.990467 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -3.0
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3