N-ethyl-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 830111
• 分子式: C18H26FN3O4
• 平均质量: 367.4151432
• 单一同位素质量: 367.19073455
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC)CC
• InChI: InChI=1S/C18H26FN3O4/c1-3-21(8-9-23)17(24)11-16-18(25)20-6-7-22(16)12-13-4-5-14(26-2)10-15(13)19/h4-5,10,16,23H,3,6-9,11-12H2,1-2H3,(H,20,25)
• InChIKey: WFNFDDWDKKLJBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: N-ethyl-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)acetamide
• 别名: N-ethyl-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.267109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38065082
• LogD (pH = 7.4): -0.14703643
• Log P: -0.14306714
• 摩尔折射率: 95.3006 cm^3
• 极化性: 36.677063 Å^3

Provided by Chembridge

• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.75