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

• ChemBase编号: 834782
• 分子式: C17H23ClFN3O2
• 平均质量: 355.8348232
• 单一同位素质量: 355.14628289
• SMILES: C(C(=O)N(C(C)C)C)C1N(Cc2c(Cl)cccc2F)CCNC1=O
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C(C)C
• InChI: InChI=1S/C17H23ClFN3O2/c1-11(2)21(3)16(23)9-15-17(24)20-7-8-22(15)10-12-13(18)5-4-6-14(12)19/h4-6,11,15H,7-10H2,1-3H3,(H,20,24)
• InChIKey: OIMZXMPBDKPKLE-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-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropyl-N-methylacetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.883752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.626889
• LogD (pH = 7.4): 1.7239316
• Log P: 1.7253258
• 摩尔折射率: 91.7687 cm^3
• 极化性: 35.39606 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5