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

• ChemBase编号: 819990
• 分子式: C20H23F2NO3
• 平均质量: 363.3983264
• 单一同位素质量: 363.16460004
• SMILES: c1c(=O)c(coc1CN1CC(CCc2cc(c(cc2)F)F)CCC1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H23F2NO3/c1-25-20-13-26-16(10-19(20)24)12-23-8-2-3-15(11-23)5-4-14-6-7-17(21)18(22)9-14/h6-7,9-10,13,15H,2-5,8,11-12H2,1H3
• InChIKey: VEAQMNHTJHVFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxypyran-4-one
• 别名: 2-({3-[2-(3,4-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): 1.8789603
• LogD (pH = 7.4): 3.5053704
• Log P: 3.844776
• 摩尔折射率: 98.0871 cm^3
• 极化性: 36.440872 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: 3.83
• LOG S: -4.11
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6