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

• ChemBase编号: 835488
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.220161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1016986
• LogD (pH = 7.4): -1.673562
• Log P: -0.88169205
• 摩尔折射率: 92.6871 cm^3
• 极化性: 34.64855 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.92
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5