2-chloro-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase编号: 251605
• 分子式: C14H25ClN2O
• 平均质量: 272.8141
• 单一同位素质量: 272.16554111
• SMILES: N1(C2(CNC(=O)CCl)CCCCC2)CCCCC1
• Canonical SMILES: ClCC(=O)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C14H25ClN2O/c15-11-13(18)16-12-14(7-3-1-4-8-14)17-9-5-2-6-10-17/h1-12H2,(H,16,18)
• InChIKey: QURAHICPUHYPRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC传统名: 2-chloro-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• 别名: 2-chloro-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide

登记号

• MDL号: MFCD08444134
• PubChem SID: 164307515
• PubChem CID: 9167432

理论计算性质

• Acid pKa: 13.670378
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.83194447
• LogD (pH = 7.4): 0.79993486
• Log P: 2.3227816
• 摩尔折射率: 75.1807 cm^3
• 极化性: 29.616697 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.282

产品相关信息

• 纯度: 95%