2-(4-fluorophenoxy)-1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase编号: 342928
• 分子式: C17H20FNO2
• 平均质量: 289.3446032
• 单一同位素质量: 289.14780711
• SMILES: N1(C(=O)COc2ccc(F)cc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)COc1ccc(cc1)F)C
• InChI: InChI=1S/C17H20FNO2/c1-3-5-15-7-4-6-13(2)19(15)17(20)12-21-16-10-8-14(18)9-11-16/h3-4,6,8-11,13,15H,1,5,7,12H2,2H3/t13-,15-/m1/s1
• InChIKey: UTYVXDVYVZMKIH-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenoxy)-1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]ethanone
• 别名: (2R*,6R*)-2-allyl-1-[(4-fluorophenoxy)acetyl]-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 16.483192
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2172744
• LogD (pH = 7.4): 3.2172744
• Log P: 3.2172744
• 摩尔折射率: 81.5491 cm^3
• 极化性: 30.912838 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.45
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5