2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase编号: 846672
• 分子式: C19H21ClFN5O2
• 平均质量: 405.8537432
• 单一同位素质量: 405.13678084
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnccn1)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H21ClFN5O2/c1-25(12-15-10-22-4-5-23-15)18(27)9-17-19(28)24-6-7-26(17)11-13-2-3-14(21)8-16(13)20/h2-5,8,10,17H,6-7,9,11-12H2,1H3,(H,24,28)
• InChIKey: MWZVAIBOLFIDCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-pyrazinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.455325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.192068
• LogD (pH = 7.4): 0.32061365
• Log P: 0.32254303
• 摩尔折射率: 102.3779 cm^3
• 极化性: 39.54143 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -0.59
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6