ethyl 2-{1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl}acetate

• ChemBase编号: 527039
• 分子式: C17H22FNO4
• 平均质量: 323.3592832
• 单一同位素质量: 323.15328641
• SMILES: N1(C(=O)COc2ccc(F)cc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C17H22FNO4/c1-2-22-17(21)11-14-5-3-4-10-19(14)16(20)12-23-15-8-6-13(18)7-9-15/h6-9,14H,2-5,10-12H2,1H3
• InChIKey: UFMKHUAQZYMOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[(4-fluorophenoxy)acetyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 16.55066
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2045007
• LogD (pH = 7.4): 2.2045007
• Log P: 2.2045007
• 摩尔折射率: 82.5517 cm^3
• 极化性: 32.23506 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.77
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7