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

• ChemBase编号: 515076
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H28FN3O3/c1-27-16-8-7-14(17(21)11-16)13-24-10-9-22-20(26)18(24)12-19(25)23-15-5-3-2-4-6-15/h7-8,11,15,18H,2-6,9-10,12-13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: YKBVULJXSRNWIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.358768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.556851
• LogD (pH = 7.4): 1.7624515
• Log P: 1.7658213
• 摩尔折射率: 100.3772 cm^3
• 极化性: 38.96497 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: 3.13
• LOG S: -1.97
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5