(3R,4R)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 375823
• 分子式: C17H21ClF3NO3
• 平均质量: 379.8017496
• 单一同位素质量: 379.11620588
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C17H21ClF3NO3/c1-11-10-22(7-5-16(11,24)6-8-25-2)15(23)13-9-12(17(19,20)21)3-4-14(13)18/h3-4,9,11,24H,5-8,10H2,1-2H3/t11-,16-/m1/s1
• InChIKey: BFXKEHFEWYXRIJ-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.4039345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4872675
• LogD (pH = 7.4): 2.4872675
• Log P: 2.4872675
• 摩尔折射率: 89.6475 cm^3
• 极化性: 33.45298 Å^3
• 极化表面积: 49.77 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: 2.72
• LOG S: -4.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5