N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 402193
• 分子式: C22H28FN5O3
• 平均质量: 429.4878232
• 单一同位素质量: 429.217618
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cc(n1)C)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H28FN5O3/c1-14-10-15(2)27-20(26-14)6-7-24-21(29)12-19-22(30)25-8-9-28(19)13-16-4-5-17(31-3)11-18(16)23/h4-5,10-11,19H,6-9,12-13H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: BWUIQTPCVYBXKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.873308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.61281866
• LogD (pH = 7.4): 0.8379394
• Log P: 0.8417234
• 摩尔折射率: 114.033 cm^3
• 极化性: 43.676907 Å^3
• 极化表面积: 96.45 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: 6
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.66
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7