ethyl 2-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-2-yl}acetate

• ChemBase编号: 536969
• 分子式: C19H24FNO4
• 平均质量: 349.3965632
• 单一同位素质量: 349.16893647
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FNO4/c1-2-25-19(24)13-16-5-3-4-12-21(16)18(23)11-10-17(22)14-6-8-15(20)9-7-14/h6-9,16H,2-5,10-13H2,1H3
• InChIKey: MLBUQCUWIHSGIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.004747
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2666986
• LogD (pH = 7.4): 2.2666988
• Log P: 2.2666988
• 摩尔折射率: 91.3 cm^3
• 极化性: 35.28024 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.18
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 8