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

• ChemBase编号: 192977
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C17H28N2O3/c1-15(2)16(3)4-5-17(15,12-13(16)21)14(22)19-8-6-18(7-9-19)10-11-20/h20H,4-12H2,1-3H3
• InChIKey: KMUNOUDOGWERHL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248887
• PubChem CID: 2920569

理论计算性质

• Acid pKa: 15.591945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24683315
• LogD (pH = 7.4): 0.8263627
• Log P: 0.8421524
• 摩尔折射率: 84.6423 cm^3
• 极化性: 33.294907 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 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