N-({1-[2-(4-fluorophenoxy)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 725395
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: C1(=CCCN(C1)CCOc1ccc(F)cc1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CCOc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O2/c1-13(20)18-11-14-3-2-8-19(12-14)9-10-21-16-6-4-15(17)5-7-16/h3-7H,2,8-12H2,1H3,(H,18,20)
• InChIKey: FMQZMMJHXNVCFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenoxy)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[2-(4-fluorophenoxy)ethyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[2-(4-fluorophenoxy)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.446598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0820361
• LogD (pH = 7.4): 0.66931087
• Log P: 1.2958279
• 摩尔折射率: 81.0193 cm^3
• 极化性: 30.848633 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.6
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6