1-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 369975
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: n1(c(=O)cccc1)CC(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C20H23FN2O2/c21-18-10-8-16(9-11-18)6-7-17-4-3-13-22(14-17)20(25)15-23-12-2-1-5-19(23)24/h1-2,5,8-12,17H,3-4,6-7,13-15H2
• InChIKey: IMZUTKMURYDAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyridin-2-one
• 别名: 1-(2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 16.292603
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.739913
• LogD (pH = 7.4): 2.739913
• Log P: 2.739913
• 摩尔折射率: 96.7692 cm^3
• 极化性: 36.172386 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: 3.01
• LOG S: -4.27
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5