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

• ChemBase编号: 314743
• 分子式: C21H30F2N4O3
• 平均质量: 424.4847064
• 单一同位素质量: 424.22859728
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCCN1CCOCC1)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H30F2N4O3/c1-25(6-2-7-26-9-11-30-12-10-26)20(28)14-19-21(29)24-5-8-27(19)15-16-3-4-17(22)18(23)13-16/h3-4,13,19H,2,5-12,14-15H2,1H3,(H,24,29)
• InChIKey: GWMBXRFKTLMDDH-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-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.809947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3540863
• LogD (pH = 7.4): 0.20343904
• Log P: 0.35070392
• 摩尔折射率: 109.9719 cm^3
• 极化性: 42.07044 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -0.04
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8