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

• ChemBase编号: 461310
• 分子式: C21H24ClFN4O2
• 平均质量: 418.8922632
• 单一同位素质量: 418.15718193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncccc1C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCCc1ncccc1C
• InChI: InChI=1S/C21H24ClFN4O2/c1-14-3-2-7-24-18(14)6-8-25-20(28)12-19-21(29)26-9-10-27(19)13-15-4-5-16(23)11-17(15)22/h2-5,7,11,19H,6,8-10,12-13H2,1H3,(H,25,28)(H,26,29)
• InChIKey: OZGQSUKSIRQXEE-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-[2-(3-methylpyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-methyl-2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.5708275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8096683
• LogD (pH = 7.4): 2.0631733
• Log P: 2.0669734
• 摩尔折射率: 109.3787 cm^3
• 极化性: 42.155376 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: 2.8
• LOG S: -2.6
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7