1-(2,6-dimethylhept-5-en-1-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 694477
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(C(=O)N2CCN(CC2)CC(CCC=C(C)C)C)nc[nH]n1
• Canonical SMILES: CC(CN1CCN(CC1)C(=O)c1n[nH]cn1)CCC=C(C)C
• InChI: InChI=1S/C16H27N5O/c1-13(2)5-4-6-14(3)11-20-7-9-21(10-8-20)16(22)15-17-12-18-19-15/h5,12,14H,4,6-11H2,1-3H3,(H,17,18,19)
• InChIKey: YYTWOFWPZASILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylhept-5-en-1-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylhept-5-en-1-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-(2,6-dimethylhept-5-en-1-yl)-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

Provided by Chembridge

• LOG S: -3.1
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.96

JChem

• 摩尔折射率: 91.0491 cm^3
• 极化性: 33.60029 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.334838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10020304
• LogD (pH = 7.4): 1.7280089
• Log P: 1.865651