(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol

• ChemBase编号: 675936
• 分子式: C15H21F3N2O2
• 平均质量: 318.3346496
• 单一同位素质量: 318.15551258
• SMILES: N1(c2cc(C(F)(F)F)ccn2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N2O2/c1-11-10-20(7-4-14(11,21)5-8-22-2)13-9-12(3-6-19-13)15(16,17)18/h3,6,9,11,21H,4-5,7-8,10H2,1-2H3/t11-,14-/m1/s1
• InChIKey: SUNYPVPJEKKLFX-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.404094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4184178
• LogD (pH = 7.4): 2.0490556
• Log P: 2.0700593
• 摩尔折射率: 78.5561 cm^3
• 极化性: 28.875357 Å^3
• 极化表面积: 45.59 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.53
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5