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

• ChemBase编号: 523678
• 分子式: C18H27FN4O3
• 平均质量: 366.4303832
• 单一同位素质量: 366.20671896
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN(C)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCN(C)C
• InChI: InChI=1S/C18H27FN4O3/c1-22(2)8-6-20-17(24)11-16-18(25)21-7-9-23(16)12-13-4-5-14(26-3)10-15(13)19/h4-5,10,16H,6-9,11-12H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: OZUBKFXCFCWBBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.349806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1310658
• LogD (pH = 7.4): -1.1582277
• Log P: -0.014804623
• 摩尔折射率: 97.3821 cm^3
• 极化性: 37.545578 Å^3
• 极化表面积: 73.91 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: 2
• Log P: -0.51
• LOG S: -2.75
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8