4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase编号: 193049
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C17H28N2O2/c1-5-18-8-10-19(11-9-18)14(21)17-7-6-16(4,13(20)12-17)15(17,2)3/h5-12H2,1-4H3
• InChIKey: HDHOCXQWYZHQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC传统名: 4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

登记号

• PubChem SID: 164248959
• PubChem CID: 2898030

理论计算性质

• Acid pKa: 18.168777
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9504417
• LogD (pH = 7.4): 1.8488785
• Log P: 1.8890624
• 摩尔折射率: 83.0986 cm^3
• 极化性: 32.661526 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds