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

• ChemBase编号: 645741
• 分子式: C19H27F2N3O3
• 平均质量: 383.4327864
• 单一同位素质量: 383.20204818
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC(C)C)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCCCOC(C)C
• InChI: InChI=1S/C19H27F2N3O3/c1-13(2)27-10-4-7-22-17(25)11-16-19(26)23-8-9-24(16)12-14-5-3-6-15(20)18(14)21/h3,5-6,13,16H,4,7-12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: HAGMJDABTLYMIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -2.15
• 极化表面积: 70.67 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.691093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9298865
• LogD (pH = 7.4): 1.0514879
• Log P: 1.0532913
• 摩尔折射率: 98.1925 cm^3
• 极化性: 37.597916 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9