1-(2-{[(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)amino}ethyl)piperidin-2-one

• ChemBase编号: 569153
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN(CCN1C(=O)CCCC1)C
• Canonical SMILES: COc1cc(CN(CCN2CCCCC2=O)C)c(cc1OC)F
• InChI: InChI=1S/C17H25FN2O3/c1-19(8-9-20-7-5-4-6-17(20)21)12-13-10-15(22-2)16(23-3)11-14(13)18/h10-11H,4-9,12H2,1-3H3
• InChIKey: UJVFPBACTNMVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)amino}ethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{[(2-fluoro-4,5-dimethoxyphenyl)methyl](methyl)amino}ethyl)piperidin-2-one
• 别名: 1-{2-[(2-fluoro-4,5-dimethoxybenzyl)(methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31590292
• LogD (pH = 7.4): 1.556465
• Log P: 1.6591125
• 摩尔折射率: 87.5301 cm^3
• 极化性: 33.628086 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.49
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7