2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{imidazo[1,2-a]pyridin-2-ylmethyl}acetamide

• ChemBase编号: 381776
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: n1c2n(cc1CNC(=O)CC1N(Cc3c(F)cccc3)CCNC1=O)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H22FN5O2/c22-17-6-2-1-5-15(17)13-26-10-8-23-21(29)18(26)11-20(28)24-12-16-14-27-9-4-3-7-19(27)25-16/h1-7,9,14,18H,8,10-13H2,(H,23,29)(H,24,28)
• InChIKey: ZWYJRULJTPXSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{imidazo[1,2-a]pyridin-2-ylmethyl}acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{imidazo[1,2-a]pyridin-2-ylmethyl}acetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.122748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14431976
• LogD (pH = 7.4): 0.6949452
• Log P: 0.7164707
• 摩尔折射率: 106.8686 cm^3
• 极化性: 40.507122 Å^3
• 极化表面积: 78.74 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: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 6