2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(propan-2-yloxy)ethyl]acetamide

• ChemBase编号: 579015
• 分子式: C18H25ClFN3O3
• 平均质量: 385.8608032
• 单一同位素质量: 385.15684758
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC(C)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCCOC(C)C
• InChI: InChI=1S/C18H25ClFN3O3/c1-12(2)26-8-6-21-17(24)10-16-18(25)22-5-7-23(16)11-13-3-4-14(20)9-15(13)19/h3-4,9,12,16H,5-8,10-11H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: ROKUOPBBCRZOIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.638841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3285484
• LogD (pH = 7.4): 1.4528242
• Log P: 1.4546742
• 摩尔折射率: 97.9155 cm^3
• 极化性: 37.95991 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -1.78
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7