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

• ChemBase编号: 534692
• 分子式: C20H26FN5O3
• 平均质量: 403.4505432
• 单一同位素质量: 403.20196794
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCCn1cccn1
• InChI: InChI=1S/C20H26FN5O3/c1-29-16-5-4-15(17(21)12-16)14-25-11-8-23-20(28)18(25)13-19(27)22-6-2-9-26-10-3-7-24-26/h3-5,7,10,12,18H,2,6,8-9,11,13-14H2,1H3,(H,22,27)(H,23,28)
• InChIKey: HHCWMOODLXHKIC-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-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyrazol-1-yl)propyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.131583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.027841823
• LogD (pH = 7.4): 0.25232124
• Log P: 0.25609154
• 摩尔折射率: 117.2208 cm^3
• 极化性: 40.601383 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 1.85
• LOG S: -1.8
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8