(3R,4S)-3,4-dimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-ol

• ChemBase编号: 692946
• 分子式: C16H19F4NO3
• 平均质量: 349.3205728
• 单一同位素质量: 349.13010635
• SMILES: C(=O)(N1C[C@H]([C@](CC1)(O)C)C)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: FC(C(Oc1ccccc1C(=O)N1CC[C@]([C@@H](C1)C)(C)O)(F)F)F
• InChI: InChI=1S/C16H19F4NO3/c1-10-9-21(8-7-15(10,2)23)13(22)11-5-3-4-6-12(11)24-16(19,20)14(17)18/h3-6,10,14,23H,7-9H2,1-2H3/t10-,15+/m1/s1
• InChIKey: SWMGEBMQCFWGJB-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5060012
• LogD (pH = 7.4): 2.5060012
• Log P: 2.5060012
• 摩尔折射率: 79.2974 cm^3
• 极化性: 29.523472 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.93
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4