(3E)-1-(4-ethyl-3,3-dimethylpiperazin-1-yl)hex-3-en-1-one

• ChemBase编号: 450471
• 分子式: C14H26N2O
• 平均质量: 238.36904
• 单一同位素质量: 238.20451346
• SMILES: N1(C(=O)C/C=C/CC)CC(N(CC1)CC)(C)C
• Canonical SMILES: CC/C=C/CC(=O)N1CCN(C(C1)(C)C)CC
• InChI: InChI=1S/C14H26N2O/c1-5-7-8-9-13(17)15-10-11-16(6-2)14(3,4)12-15/h7-8H,5-6,9-12H2,1-4H3/b8-7+
• InChIKey: KBNLSYIVYAXQQU-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-(4-ethyl-3,3-dimethylpiperazin-1-yl)hex-3-en-1-one
• IUPAC传统名: (3E)-1-(4-ethyl-3,3-dimethylpiperazin-1-yl)hex-3-en-1-one
• 别名: 1-ethyl-4-[(3E)-hex-3-enoyl]-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.42062736
• LogD (pH = 7.4): 1.336078
• Log P: 1.9904633
• 摩尔折射率: 73.6615 cm^3
• 极化性: 28.287449 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.55
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4