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

• ChemBase编号: 632288
• 分子式: C20H30FN3O4
• 平均质量: 395.4683032
• 单一同位素质量: 395.22203468
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC(C)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCCOC(C)C
• InChI: InChI=1S/C20H30FN3O4/c1-14(2)28-10-4-7-22-19(25)12-18-20(26)23-8-9-24(18)13-15-5-6-16(27-3)11-17(15)21/h5-6,11,14,18H,4,7-10,12-13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: FSSONXOPSPXUBV-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-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-isopropoxypropyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-isopropoxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.134647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5248044
• LogD (pH = 7.4): 0.7491494
• Log P: 0.75291806
• 摩尔折射率: 104.4393 cm^3
• 极化性: 40.407005 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -1.75
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8