2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 518529
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNc1cnccc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCCNc1cccnc1
• InChI: InChI=1S/C20H24FN5O2/c21-17-6-2-1-4-15(17)14-26-11-10-25-20(28)18(26)12-19(27)24-9-8-23-16-5-3-7-22-13-16/h1-7,13,18,23H,8-12,14H2,(H,24,27)(H,25,28)
• InChIKey: VCVKBOPYTOKGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-pyridinylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.335662
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5011042
• LogD (pH = 7.4): 0.16728766
• Log P: 0.18104869
• 摩尔折射率: 105.0257 cm^3
• 极化性: 39.63826 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.22
• LOG S: -2.28
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 8