1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 650641
• 分子式: C20H22F2N2O
• 平均质量: 344.3982864
• 单一同位素质量: 344.17001977
• SMILES: N1(C(=O)Cc2cnccc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)Cc1cccnc1
• InChI: InChI=1S/C20H22F2N2O/c21-18-6-1-7-19(22)17(18)9-8-15-5-3-11-24(14-15)20(25)12-16-4-2-10-23-13-16/h1-2,4,6-7,10,13,15H,3,5,8-9,11-12,14H2
• InChIKey: CLLAEMGZZVZXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 3-(2-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4763813
• LogD (pH = 7.4): 3.5562685
• Log P: 3.5574152
• 摩尔折射率: 93.1677 cm^3
• 极化性: 35.333935 Å^3
• 极化表面积: 33.2 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: 3.56
• LOG S: -3.45
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5