(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-3-ol

• ChemBase编号: 624725
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O3/c19-18(20,21)14-4-2-1-3-13(14)17(26)23-10-7-15(16(25)11-23)22-8-5-12(24)6-9-22/h1-4,12,15-16,24-25H,5-11H2/t15-,16-/m1/s1
• InChIKey: OCNHUNOSVUQDSH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[2-(trifluoromethyl)benzoyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.160673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1466353
• LogD (pH = 7.4): -0.4143471
• Log P: 0.80365777
• 摩尔折射率: 91.176 cm^3
• 极化性: 34.04553 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.98
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2