3-chloro-5-fluoro-N-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 176776
• 分子式: C13H16ClFN2O
• 平均质量: 270.7303432
• 单一同位素质量: 270.09351904
• SMILES: c1c(cc(cc1Cl)F)C(=O)NCC1CCNCC1
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)NCC1CCNCC1
• InChI: InChI=1S/C13H16ClFN2O/c14-11-5-10(6-12(15)7-11)13(18)17-8-9-1-3-16-4-2-9/h5-7,9,16H,1-4,8H2,(H,17,18)
• InChIKey: QRPCIGNHQOSKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-fluoro-N-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-5-fluoro-N-(piperidin-4-ylmethyl)benzamide
• 别名: N-(Piperidin-4-yl)methyl-3-chloro-5-fluorobenzamide

登记号

• PubChem SID: 164232686
• PubChem CID: 71751689

理论计算性质

• Acid pKa: 13.919127
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.3225985
• LogD (pH = 7.4): -0.654944
• Log P: 1.8986677
• 摩尔折射率: 70.0287 cm^3
• 极化性: 26.591265 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ehtyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - P482015

N-Piperidinyl acetamide derivative.