N-ethyl-2-[2-(4-fluorophenyl)piperidin-1-yl]acetamide

• ChemBase编号: 791240
• 分子式: C15H21FN2O
• 平均质量: 264.3384432
• 单一同位素质量: 264.16379152
• SMILES: N1(C(c2ccc(cc2)F)CCCC1)CC(=O)NCC
• Canonical SMILES: CCNC(=O)CN1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C15H21FN2O/c1-2-17-15(19)11-18-10-4-3-5-14(18)12-6-8-13(16)9-7-12/h6-9,14H,2-5,10-11H2,1H3,(H,17,19)
• InChIKey: TVUQRTFFSYRSIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981527
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5612726
• LogD (pH = 7.4): 2.0237365
• Log P: 2.2190025
• 摩尔折射率: 74.1814 cm^3
• 极化性: 28.557713 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.55
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4