(3R,4R)-4-ethyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidine-3,4-diol

• ChemBase编号: 664661
• 分子式: C16H20F3NO3
• 平均质量: 331.3301096
• 单一同位素质量: 331.13952817
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2C)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO3/c1-3-15(23)6-7-20(9-13(15)21)14(22)12-8-11(16(17,18)19)5-4-10(12)2/h4-5,8,13,21,23H,3,6-7,9H2,1-2H3/t13-,15-/m1/s1
• InChIKey: NTAIYASFUMWERO-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0933719
• LogD (pH = 7.4): 2.0933716
• Log P: 2.093372
• 摩尔折射率: 79.9283 cm^3
• 极化性: 29.522856 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.21
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3