4,4,4-trifluoro-1-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]butan-1-one

• ChemBase编号: 557818
• 分子式: C18H20F3NO
• 平均质量: 323.3527096
• 单一同位素质量: 323.14969893
• SMILES: N1([C@@H](C=CC[C@H]1CC=C)c1ccccc1)C(=O)CCC(F)(F)F
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCC(F)(F)F)c1ccccc1
• InChI: InChI=1S/C18H20F3NO/c1-2-7-15-10-6-11-16(14-8-4-3-5-9-14)22(15)17(23)12-13-18(19,20)21/h2-6,8-9,11,15-16H,1,7,10,12-13H2/t15-,16+/m1/s1
• InChIKey: FRKGQUMBOQMRTE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]butan-1-one
• 别名: (2R*,6S*)-2-allyl-6-phenyl-1-(4,4,4-trifluorobutanoyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2605996
• LogD (pH = 7.4): 4.2606
• Log P: 4.2606
• 摩尔折射率: 85.2458 cm^3
• 极化性: 31.570318 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.96
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5