ethyl 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 396917
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C17H24FN3O3/c1-4-24-17(23)21-10-8-20(9-11-21)16(22)15(19(2)3)13-6-5-7-14(18)12-13/h5-7,12,15H,4,8-11H2,1-3H3
• InChIKey: OPOCCOGGOGNRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(dimethylamino)(3-fluorophenyl)acetyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.026946833
• LogD (pH = 7.4): 1.3050284
• Log P: 1.4378066
• 摩尔折射率: 88.9561 cm^3
• 极化性: 34.198956 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.05
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5