2-chloro-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide hydrochloride

• ChemBase编号: 273419
• 分子式: C14H20Cl2N2O
• 平均质量: 303.2274
• 单一同位素质量: 302.09526863
• SMILES: N1(Cc2ccc(CNC(=O)CCl)cc2)CCCC1.Cl
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)CN1CCCC1.Cl
• InChI: InChI=1S/C14H19ClN2O.ClH/c15-9-14(18)16-10-12-3-5-13(6-4-12)11-17-7-1-2-8-17;/h3-6H,1-2,7-11H2,(H,16,18);1H
• InChIKey: RVMXEPSCYBWYBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide hydrochloride
• IUPAC传统名: 2-chloro-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide hydrochloride
• 别名: 2-chloro-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide hydrochloride

登记号

• MDL号: MFCD18483338
• PubChem SID: 164329329
• PubChem CID: 54592836

理论计算性质

• Acid pKa: 13.332423
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5474015
• LogD (pH = 7.4): -0.16953915
• Log P: 1.8023989
• 摩尔折射率: 74.8121 cm^3
• 极化性: 28.876982 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 155 - 157°C
• 疏水性(logP): 2.031

产品相关信息

• 纯度: 95%