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

• ChemBase编号: 409527
• 分子式: C19H28FN3O4
• 平均质量: 381.4417232
• 单一同位素质量: 381.20638461
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC(C)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCOC(C)C
• InChI: InChI=1S/C19H28FN3O4/c1-13(2)27-9-7-21-18(24)11-17-19(25)22-6-8-23(17)12-14-4-5-15(26-3)10-16(14)20/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: YPWWRORKCOZRNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.077603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46484447
• LogD (pH = 7.4): 0.68918884
• Log P: 0.69295835
• 摩尔折射率: 99.5739 cm^3
• 极化性: 38.576 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -1.43
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7