2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 829557
• 分子式: C19H21ClFN5O2
• 平均质量: 405.8537432
• 单一同位素质量: 405.13678084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(nc1)C)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCc1ncc(nc1)C
• InChI: InChI=1S/C19H21ClFN5O2/c1-12-8-24-13(9-23-12)10-25-18(27)7-17-19(28)22-5-6-26(17)11-14-15(20)3-2-4-16(14)21/h2-4,8-9,17H,5-7,10-11H2,1H3,(H,22,28)(H,25,27)
• InChIKey: KISAQVRLUXBHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-2-pyrazinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.233447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15133356
• LogD (pH = 7.4): 0.22913432
• Log P: 0.23023713
• 摩尔折射率: 102.0727 cm^3
• 极化性: 39.468983 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -1.91
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6