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

• ChemBase编号: 433298
• 分子式: C20H22ClFN4O2
• 平均质量: 404.8656832
• 单一同位素质量: 404.14153186
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccccn1)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C20H22ClFN4O2/c1-25(13-16-4-2-3-7-23-16)19(27)11-18-20(28)24-8-9-26(18)12-14-5-6-15(22)10-17(14)21/h2-7,10,18H,8-9,11-13H2,1H3,(H,24,28)
• InChIKey: MOTAARDFAQTCAF-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-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.663537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3841451
• LogD (pH = 7.4): 1.5379293
• Log P: 1.5402155
• 摩尔折射率: 104.5348 cm^3
• 极化性: 40.39558 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -1.24
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6