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

• ChemBase编号: 745393
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: c1c(=O)c(coc1CN1CC(CCc2c(F)cccc2)CCC1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H24FNO3/c1-24-20-14-25-17(11-19(20)23)13-22-10-4-5-15(12-22)8-9-16-6-2-3-7-18(16)21/h2-3,6-7,11,14-15H,4-5,8-10,12-13H2,1H3
• InChIKey: VCQFJIRCASSANK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxypyran-4-one
• 别名: 2-({3-[2-(2-fluorophenyl)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): 1.7955776
• LogD (pH = 7.4): 3.395013
• Log P: 3.702074
• 摩尔折射率: 97.8707 cm^3
• 极化性: 36.737984 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: 3.87
• LOG S: -4.02
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6