2-chloro-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}acetamide

• ChemBase编号: 260717
• 分子式: C14H17ClFNO
• 平均质量: 269.7422832
• 单一同位素质量: 269.09827007
• SMILES: C1(c2ccc(cc2)F)(CNC(=O)CCl)CCCC1
• Canonical SMILES: ClCC(=O)NCC1(CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C14H17ClFNO/c15-9-13(18)17-10-14(7-1-2-8-14)11-3-5-12(16)6-4-11/h3-6H,1-2,7-10H2,(H,17,18)
• InChIKey: YJQVSNWIFJWTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-chloro-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}acetamide
• 别名: 2-chloro-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}acetamide

登记号

• MDL号: MFCD18380590
• PubChem SID: 164316627
• PubChem CID: 50989433

理论计算性质

• Acid pKa: 12.616012
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0549529
• LogD (pH = 7.4): 3.0549505
• Log P: 3.0549529
• 摩尔折射率: 69.9693 cm^3
• 极化性: 27.049791 Å^3
• 极化表面积: 29.1 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): 3.327

产品相关信息

• 纯度: 95%