ethyl 2-{1-[(2,3,4-trifluorophenyl)methyl]piperidin-2-yl}acetate

• ChemBase编号: 463780
• 分子式: C16H20F3NO2
• 平均质量: 315.3307096
• 单一同位素质量: 315.14461355
• SMILES: N1(Cc2c(c(c(cc2)F)F)F)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C16H20F3NO2/c1-2-22-14(21)9-12-5-3-4-8-20(12)10-11-6-7-13(17)16(19)15(11)18/h6-7,12H,2-5,8-10H2,1H3
• InChIKey: AEVGZACBAKNGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[(2,3,4-trifluorophenyl)methyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[(2,3,4-trifluorophenyl)methyl]piperidin-2-yl}acetate
• 别名: ethyl [1-(2,3,4-trifluorobenzyl)-2-piperidinyl]acetate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1736507
• LogD (pH = 7.4): 3.3777802
• Log P: 3.4705796
• 摩尔折射率: 77.3638 cm^3
• 极化性: 29.43017 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: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.23
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6