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

• ChemBase编号: 413027
• 分子式: C18H26FNO4
• 平均质量: 339.4017432
• 单一同位素质量: 339.18458654
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)F)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1cc(OC)c(cc1F)OC
• InChI: InChI=1S/C18H26FNO4/c1-4-24-18(21)10-14-7-5-6-8-20(14)12-13-9-16(22-2)17(23-3)11-15(13)19/h9,11,14H,4-8,10,12H2,1-3H3
• InChIKey: JUIXAQHRIOMDGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9892768
• LogD (pH = 7.4): 2.576211
• Log P: 2.8698332
• 摩尔折射率: 89.8574 cm^3
• 极化性: 35.03283 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.32
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8