ethyl 2-{1-[(2-fluorophenyl)carbamoyl]piperidin-2-yl}acetate

• ChemBase编号: 826810
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: C(=O)(N1C(CC(=O)OCC)CCCC1)Nc1c(F)cccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)Nc1ccccc1F
• InChI: InChI=1S/C16H21FN2O3/c1-2-22-15(20)11-12-7-5-6-10-19(12)16(21)18-14-9-4-3-8-13(14)17/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,18,21)
• InChIKey: RBOIDRKUJCTJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[(2-fluorophenyl)carbamoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[(2-fluorophenyl)carbamoyl]piperidin-2-yl}acetate
• 别名: ethyl (1-{[(2-fluorophenyl)amino]carbonyl}-2-piperidinyl)acetate

理论计算性质

JChem

• Acid pKa: 11.412132
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5952954
• LogD (pH = 7.4): 2.5952559
• Log P: 2.595296
• 摩尔折射率: 81.7214 cm^3
• 极化性: 30.83257 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.38
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5