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

• ChemBase编号: 675629
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: c1c(=O)c(coc1CN1CC(CCc2ccc(F)cc2)CCC1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H24FNO3/c1-24-20-14-25-18(11-19(20)23)13-22-10-2-3-16(12-22)5-4-15-6-8-17(21)9-7-15/h6-9,11,14,16H,2-5,10,12-13H2,1H3
• InChIKey: WHXBGWZOCHJDCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-5-methoxypyran-4-one
• 别名: 2-({3-[2-(4-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): 1.6765126
• LogD (pH = 7.4): 3.327805
• Log P: 3.702074
• 摩尔折射率: 97.8707 cm^3
• 极化性: 36.736248 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