2-chloro-N-{[1-(dimethylamino)cyclohexyl]methyl}acetamide hydrochloride

• ChemBase编号: 254662
• 分子式: C11H22Cl2N2O
• 平均质量: 269.21118
• 单一同位素质量: 268.11091869
• SMILES: C1(N(C)C)(CNC(=O)CCl)CCCCC1.Cl
• Canonical SMILES: ClCC(=O)NCC1(CCCCC1)N(C)C.Cl
• InChI: InChI=1S/C11H21ClN2O.ClH/c1-14(2)11(6-4-3-5-7-11)9-13-10(15)8-12;/h3-9H2,1-2H3,(H,13,15);1H
• InChIKey: OPVYQJVNQFQOME-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09971353
• PubChem SID: 164310572
• PubChem CID: 43810488

理论计算性质

• Acid pKa: 13.628629
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9053919
• LogD (pH = 7.4): -0.59868443
• Log P: 1.4724153
• 摩尔折射率: 63.0387 cm^3
• 极化性: 24.826952 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

• 熔点: 158 - 160°C
• 疏水性(logP): 2.201

产品相关信息

• 纯度: 95%