2-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxy-4H-pyran-4-one

• ChemBase编号: 742923
• 分子式: C20H23F2NO3
• 平均质量: 363.3983264
• 单一同位素质量: 363.16460004
• SMILES: c1c(=O)c(coc1CN1CC(CCc2c(F)cccc2F)CCC1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C20H23F2NO3/c1-25-20-13-26-15(10-19(20)24)12-23-9-3-4-14(11-23)7-8-16-17(21)5-2-6-18(16)22/h2,5-6,10,13-14H,3-4,7-9,11-12H2,1H3
• InChIKey: KZFRVWHDIJFBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxypyran-4-one
• 别名: 2-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.082768
• LogD (pH = 7.4): 3.6072116
• Log P: 3.844776
• 摩尔折射率: 98.0871 cm^3
• 极化性: 36.446056 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.22
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6