N-[2-(1-{[(2-chlorophenyl)carbamoyl]carbonyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 458655
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)C(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O3/c1-12(22)19-10-9-13-6-4-5-11-21(13)17(24)16(23)20-15-8-3-2-7-14(15)18/h2-3,7-8,13H,4-6,9-11H2,1H3,(H,19,22)(H,20,23)
• InChIKey: FCCPGLRUKISQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[(2-chlorophenyl)carbamoyl]carbonyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[(2-chlorophenyl)carbamoyl]carbonyl}piperidin-2-yl)ethyl]acetamide
• 别名: 2-{2-[2-(acetylamino)ethyl]piperidin-1-yl}-N-(2-chlorophenyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.486563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.406956
• LogD (pH = 7.4): 1.4066223
• Log P: 1.4069602
• 摩尔折射率: 93.2075 cm^3
• 极化性: 35.406776 Å^3
• 极化表面积: 78.51 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: 0.68
• LOG S: -2.35
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5