2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide

• ChemBase编号: 694896
• 分子式: C15H19ClFN3O2
• 平均质量: 327.7816632
• 单一同位素质量: 327.11498276
• SMILES: N1(C(CC(=O)N(C)C)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C15H19ClFN3O2/c1-19(2)14(21)8-13-15(22)18-6-7-20(13)9-10-11(16)4-3-5-12(10)17/h3-5,13H,6-9H2,1-2H3,(H,18,22)
• InChIKey: JWFXABOODIYXOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 12.723733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8404507
• LogD (pH = 7.4): 0.9503363
• Log P: 0.95194286
• 摩尔折射率: 82.6013 cm^3
• 极化性: 31.739937 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: -0.55
• LOG S: -2.43
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4