2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 528099
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(nc1)C)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1cnc(cn1)C
• InChI: InChI=1S/C19H22FN5O2/c1-13-9-23-15(10-22-13)11-24-18(26)8-17-19(27)21-6-7-25(17)12-14-4-2-3-5-16(14)20/h2-5,9-10,17H,6-8,11-12H2,1H3,(H,21,27)(H,24,26)
• InChIKey: PVTVVQDUWFZRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-2-pyrazinyl)methyl]acetamide

理论计算性质

JChem

• Log P: -0.37380755
• 摩尔折射率: 97.2679 cm^3
• 极化性: 37.541473 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.85949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.745189
• LogD (pH = 7.4): -0.38115537

Provided by Chembridge

• Log P: 1.01
• LOG S: -1.81
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2