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

• ChemBase编号: 833174
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C16H22FN3O3/c1-18(2)14(12-6-4-5-7-13(12)17)15(21)19-8-10-20(11-9-19)16(22)23-3/h4-7,14H,8-11H2,1-3H3
• InChIKey: KZWLLIODTSJFFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]piperazine-1-carboxylate
• 别名: methyl 4-[(dimethylamino)(2-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): 0.20867209
• LogD (pH = 7.4): 1.0470119
• Log P: 1.0809987
• 摩尔折射率: 84.2075 cm^3
• 极化性: 32.36841 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.5
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4