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

• ChemBase编号: 398000
• 分子式: C17H23ClFN3O3
• 平均质量: 371.8342232
• 单一同位素质量: 371.14119751
• SMILES: N1(C(CC(=O)N(CCO)CC)C(=O)NCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)CC
• InChI: InChI=1S/C17H23ClFN3O3/c1-2-21(8-9-23)16(24)10-15-17(25)20-6-7-22(15)11-12-13(18)4-3-5-14(12)19/h3-5,15,23H,2,6-11H2,1H3,(H,20,25)
• InChIKey: BAWMUAQHYORQSP-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-ethyl-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-(2-hydroxyethyl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.8262005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.52021164
• LogD (pH = 7.4): 0.61725384
• Log P: 0.6186488
• 摩尔折射率: 93.6422 cm^3
• 极化性: 36.0642 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: 2.47
• LOG S: -0.79
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6