2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide

• ChemBase编号: 777792
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(CCC(O)(C)C)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)F)CCC(O)(C)C
• InChI: InChI=1S/C19H28FN3O3/c1-19(2,26)8-10-22(3)17(24)12-16-18(25)21-9-11-23(16)13-14-4-6-15(20)7-5-14/h4-7,16,26H,8-13H2,1-3H3,(H,21,25)
• InChIKey: JDIIATGDAKOUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.63484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14349638
• LogD (pH = 7.4): 0.4008086
• Log P: 0.4149076
• 摩尔折射率: 98.0112 cm^3
• 极化性: 37.79522 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.82
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7