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

• ChemBase编号: 823821
• 分子式: C19H21ClFN5O2
• 平均质量: 405.8537432
• 单一同位素质量: 405.13678084
• SMILES: N1(C(CC(=O)N(Cc2nccnc2)C)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)Cc1nccnc1
• InChI: InChI=1S/C19H21ClFN5O2/c1-25(11-13-10-22-5-6-23-13)18(27)9-17-19(28)24-7-8-26(17)12-14-15(20)3-2-4-16(14)21/h2-6,10,17H,7-9,11-12H2,1H3,(H,24,28)
• InChIKey: KIGNWPHXDMXMDD-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-methyl-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-pyrazinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2310885
• LogD (pH = 7.4): 0.32125053
• Log P: 0.32254303
• 摩尔折射率: 102.3779 cm^3
• 极化性: 39.54133 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.455584

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.13
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6