1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 835488
• Molecular Formular: C16H28N6O
• Molecular Mass: 320.43312
• Monoisotopic Mass: 320.23245955
• SMILES: c1(C(=O)N2CCN(CC(CN3CCCC3)(C)C)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C16H28N6O/c1-16(2,11-20-5-3-4-6-20)12-21-7-9-22(10-8-21)15(23)14-17-13-18-19-14/h13H,3-12H2,1-2H3,(H,17,18,19)
• InChIKey: HJBIOOOPMJRLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.220161
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1016986
• LogD (pH = 7.4): -1.673562
• Log P: -0.88169205
• Molar Refractivity: 92.6871 cm^3
• Polarizability: 34.64855 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.09
• LOG S: -2.92
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 5