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

• ChemBase编号: 519532
• 分子式: C20H22ClFN4O2
• 平均质量: 404.8656832
• 单一同位素质量: 404.14153186
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncccc1)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCc1ccccn1
• InChI: InChI=1S/C20H22ClFN4O2/c21-16-5-3-6-17(22)15(16)13-26-11-10-25-20(28)18(26)12-19(27)24-9-7-14-4-1-2-8-23-14/h1-6,8,18H,7,9-13H2,(H,24,27)(H,25,28)
• InChIKey: VKCHXCUFZBVJFQ-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-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.593833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4215024
• LogD (pH = 7.4): 1.551731
• Log P: 1.5535522
• 摩尔折射率: 104.3375 cm^3
• 极化性: 40.396988 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.09
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7