1-(2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one

• ChemBase编号: 379266
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CN1CCCCC1=O
• InChI: InChI=1S/C20H27FN2O2/c21-18-8-2-1-7-17(18)11-10-16-6-5-13-22(14-16)20(25)15-23-12-4-3-9-19(23)24/h1-2,7-8,16H,3-6,9-15H2
• InChIKey: VAHGXBRFBYACQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• 别名: 1-(2-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.47657
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5880103
• LogD (pH = 7.4): 2.5880105
• Log P: 2.5880105
• 摩尔折射率: 95.5828 cm^3
• 极化性: 36.66369 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.18
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5