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

• ChemBase编号: 858569
• 分子式: C19H27F2N3O3
• 平均质量: 383.4327864
• 单一同位素质量: 383.20204818
• SMILES: C(C(=O)N(C(C)C)CCOC)C1N(Cc2cc(c(cc2)F)F)CCNC1=O
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)C(C)C
• InChI: InChI=1S/C19H27F2N3O3/c1-13(2)24(8-9-27-3)18(25)11-17-19(26)22-6-7-23(17)12-14-4-5-15(20)16(21)10-14/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H,22,26)
• InChIKey: QUSAWVSLSNRHNA-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-methoxyethyl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropyl-N-(2-methoxyethyl)acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.966018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0410006
• LogD (pH = 7.4): 1.2142761
• Log P: 1.2170076
• 摩尔折射率: 98.2238 cm^3
• 极化性: 37.598057 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.76
• LOG S: -1.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6