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

• ChemBase编号: 861897
• 分子式: C20H29FN4O3
• 平均质量: 392.4676632
• 单一同位素质量: 392.22236903
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCN1CCOCC1)C)Cc1ccccc1F
• InChI: InChI=1S/C20H29FN4O3/c1-23(8-9-24-10-12-28-13-11-24)19(26)14-18-20(27)22-6-7-25(18)15-16-4-2-3-5-17(16)21/h2-5,18H,6-15H2,1H3,(H,22,27)
• InChIKey: MMNHQYDAJZRZNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.535606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2225007
• LogD (pH = 7.4): 0.09890999
• Log P: 0.14804226
• 摩尔折射率: 104.8901 cm^3
• 极化性: 40.510735 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.14
• LOG S: 0.78
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7