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

• ChemBase编号: 362866
• 分子式: C21H30F2N4O3
• 平均质量: 424.4847064
• 单一同位素质量: 424.22859728
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(N1CCOCC1)(C)C)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1N(CCNC1=O)Cc1cccc(c1F)F)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H30F2N4O3/c1-21(2,27-8-10-30-11-9-27)14-25-18(28)12-17-20(29)24-6-7-26(17)13-15-4-3-5-16(22)19(15)23/h3-5,17H,6-14H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: MVPRFECVIGNMMX-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-[2-methyl-2-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-methyl-2-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-methyl-2-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.928366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6693991
• LogD (pH = 7.4): 0.6668787
• Log P: 0.7642198
• 摩尔折射率: 109.2668 cm^3
• 极化性: 42.070297 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -0.56
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7