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

• ChemBase编号: 313666
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NC1CCCCC1
• InChI: InChI=1S/C19H26FN3O2/c20-16-9-5-4-6-14(16)13-23-11-10-21-19(25)17(23)12-18(24)22-15-7-2-1-3-8-15/h4-6,9,15,17H,1-3,7-8,10-13H2,(H,21,25)(H,22,24)
• InChIKey: OEEICHOBEIIUHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6212225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5547547
• LogD (pH = 7.4): 1.916234
• Log P: 1.9234927
• 摩尔折射率: 93.914 cm^3
• 极化性: 36.426846 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: 3.07
• LOG S: -2.09
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5