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

• ChemBase编号: 861708
• 分子式: C20H22ClFN4O2
• 平均质量: 404.8656832
• 单一同位素质量: 404.14153186
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccnc1)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C20H22ClFN4O2/c1-25(12-15-3-2-6-23-11-15)19(27)10-18-20(28)24-7-8-26(18)13-14-4-5-16(21)17(22)9-14/h2-6,9,11,18H,7-8,10,12-13H2,1H3,(H,24,28)
• InChIKey: BHDWXVLAGJQHIS-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-methyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.656765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2460185
• LogD (pH = 7.4): 1.4556392
• Log P: 1.4587436
• 摩尔折射率: 105.057 cm^3
• 极化性: 40.413124 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: -1.43
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6