1-ethyl-2,2-dimethyl-4-(3-methylfuran-2-carbonyl)piperazine

• ChemBase编号: 781956
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: C(=O)(N1CC(N(CC1)CC)(C)C)c1c(cco1)C
• Canonical SMILES: CCN1CCN(CC1(C)C)C(=O)c1occc1C
• InChI: InChI=1S/C14H22N2O2/c1-5-16-8-7-15(10-14(16,3)4)13(17)12-11(2)6-9-18-12/h6,9H,5,7-8,10H2,1-4H3
• InChIKey: RLPUPXHFYGBZEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2,2-dimethyl-4-(3-methylfuran-2-carbonyl)piperazine
• IUPAC传统名: 1-ethyl-2,2-dimethyl-4-(3-methylfuran-2-carbonyl)piperazine
• 别名: 1-ethyl-2,2-dimethyl-4-(3-methyl-2-furoyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.10747041
• LogD (pH = 7.4): 1.4659489
• Log P: 1.7459855
• 摩尔折射率: 72.2176 cm^3
• 极化性: 27.328867 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.03
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2