1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-methoxypropan-1-one

• ChemBase编号: 348855
• 分子式: C17H24FNO2
• 平均质量: 293.3763632
• 单一同位素质量: 293.17910723
• SMILES: N1(C(=O)CCOC)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C17H24FNO2/c1-21-12-10-17(20)19-11-4-5-14(13-19)8-9-15-6-2-3-7-16(15)18/h2-3,6-7,14H,4-5,8-13H2,1H3
• InChIKey: ZNPRELIBYRIRIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-methoxypropan-1-one
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-methoxypropan-1-one
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-(3-methoxypropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.860937
• LogD (pH = 7.4): 2.860937
• Log P: 2.860937
• 摩尔折射率: 81.5391 cm^3
• 极化性: 31.343098 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.22
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5