2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}acetamide

• ChemBase编号: 393635
• 分子式: C15H21FN2O
• 平均质量: 264.3384432
• 单一同位素质量: 264.16379152
• SMILES: N1(CC(=O)N)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C15H21FN2O/c16-14-7-5-12(6-8-14)3-4-13-2-1-9-18(10-13)11-15(17)19/h5-8,13H,1-4,9-11H2,(H2,17,19)
• InChIKey: NJJKMCDZIZHKCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}acetamide
• 别名: 2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}acetamide

理论计算性质

Provided by Chembridge

• Log P: 2.53
• LOG S: -3.29
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 74.0219 cm^3
• 极化性: 28.48563 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.195847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.2711186
• LogD (pH = 7.4): 1.4976478
• Log P: 2.2421923