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

• ChemBase编号: 721984
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C16H22FN3O3/c1-3-18-15(21)9-14-16(22)19-6-7-20(14)10-11-4-5-12(23-2)8-13(11)17/h4-5,8,14H,3,6-7,9-10H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: ANSUZOOQPIYPQM-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}acetamide
• IUPAC传统名: N-ethyl-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-ethyl-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.181322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09524527
• LogD (pH = 7.4): 0.31959045
• Log P: 0.3233588
• 摩尔折射率: 84.1116 cm^3
• 极化性: 32.354042 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.75
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6