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

• ChemBase编号: 471959
• 分子式: C18H25F2N3O3
• 平均质量: 369.4062064
• 单一同位素质量: 369.18639812
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC(C)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCCOC(C)C
• InChI: InChI=1S/C18H25F2N3O3/c1-12(2)26-8-6-21-17(24)10-16-18(25)22-5-7-23(16)11-13-3-4-14(19)15(20)9-13/h3-4,9,12,16H,5-8,10-11H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: LBYUEIKKDPPFLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.63923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81802684
• LogD (pH = 7.4): 0.99060494
• Log P: 0.99333155
• 摩尔折射率: 93.3271 cm^3
• 极化性: 35.77284 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: 2.25
• LOG S: -1.91
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7