N-cyclooctyl-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 755618
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NC1CCCCCCC1
• InChI: InChI=1S/C21H30FN3O2/c22-18-11-7-6-8-16(18)15-25-13-12-23-21(27)19(25)14-20(26)24-17-9-4-2-1-3-5-10-17/h6-8,11,17,19H,1-5,9-10,12-15H2,(H,23,27)(H,24,26)
• InChIKey: WWAGFZLSWZIIRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4438922
• LogD (pH = 7.4): 2.8053718
• Log P: 2.81263
• 摩尔折射率: 103.116 cm^3
• 极化性: 40.099705 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.19
• LOG S: -2.75
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5