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

• ChemBase编号: 449462
• 分子式: C21H31FN4O3
• 平均质量: 406.4942432
• 单一同位素质量: 406.23801909
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(N1CCOCC1)(C)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H31FN4O3/c1-21(2,26-8-10-29-11-9-26)15-24-19(27)13-18-20(28)23-6-7-25(18)14-16-4-3-5-17(22)12-16/h3-5,12,18H,6-11,13-15H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: ODGGHKMGBASCSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-methyl-2-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-methyl-2-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-methyl-2-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.575564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2001817
• LogD (pH = 7.4): 0.5138453
• Log P: 0.6215179
• 摩尔折射率: 109.0504 cm^3
• 极化性: 42.34477 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: 2.35
• LOG S: -0.21
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7