2-(dimethylamino)-2-(2-fluorophenyl)-1-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 322778
• 分子式: C18H28FN3O3
• 平均质量: 353.4316232
• 单一同位素质量: 353.21146999
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C18H28FN3O3/c1-20(2)17(15-5-3-4-6-16(15)19)18(24)22-9-7-21(8-10-22)11-13-25-14-12-23/h3-6,17,23H,7-14H2,1-2H3
• InChIKey: PVGQXLJKPDJMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-1-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}ethanone
• 别名: 2-(2-{4-[(dimethylamino)(2-fluorophenyl)acetyl]-1-piperazinyl}ethoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3036067
• LogD (pH = 7.4): 0.4008458
• Log P: 0.49773568
• 摩尔折射率: 95.6485 cm^3
• 极化性: 36.95032 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.4
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8