2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide

• ChemBase编号: 713506
• 分子式: C15H19ClFN3O2
• 平均质量: 327.7816632
• 单一同位素质量: 327.11498276
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N(C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C15H19ClFN3O2/c1-19(2)14(21)8-13-15(22)18-5-6-20(13)9-10-3-4-11(16)12(17)7-10/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,22)
• InChIKey: ZARIZTLJWZHXIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.721146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7980554
• LogD (pH = 7.4): 0.9496113
• Log P: 0.95194286
• 摩尔折射率: 82.6013 cm^3
• 极化性: 31.758114 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4