N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 616973
• 分子式: C18H25ClFN3O2
• 平均质量: 369.8614032
• 单一同位素质量: 369.16193296
• SMILES: C1(CC(=O)N(Cc2c(F)cccc2Cl)CC)N(C(C)C)CCNC1=O
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1C(C)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H25ClFN3O2/c1-4-22(11-13-14(19)6-5-7-15(13)20)17(24)10-16-18(25)21-8-9-23(16)12(2)3/h5-7,12,16H,4,8-11H2,1-3H3,(H,21,25)
• InChIKey: NRFQXGXRYVFGJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.911123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6659233
• LogD (pH = 7.4): 1.9619018
• Log P: 2.0821338
• 摩尔折射率: 96.5173 cm^3
• 极化性: 37.22643 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.75
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6