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

• ChemBase编号: 321046
• 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)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NCCc1ccccn1
• InChI: InChI=1S/C20H22ClFN4O2/c21-16-5-4-14(11-17(16)22)13-26-10-9-25-20(28)18(26)12-19(27)24-8-6-15-3-1-2-7-23-15/h1-5,7,11,18H,6,8-10,12-13H2,(H,24,27)(H,25,28)
• InChIKey: DVOPGWMNBYTITB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.591736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.386834
• LogD (pH = 7.4): 1.5511733
• Log P: 1.5535522
• 摩尔折射率: 104.3375 cm^3
• 极化性: 40.41546 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: -2.74
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7