1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 735608
• 分子式: C19H25F3N2O3
• 平均质量: 386.4086096
• 单一同位素质量: 386.18172733
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O3/c20-19(21,22)14-3-1-2-13(10-14)11-18(27)24-9-6-16(17(26)12-24)23-7-4-15(25)5-8-23/h1-3,10,15-17,25-26H,4-9,11-12H2/t16-,17-/m1/s1
• InChIKey: QDRHZYJIVXXAQV-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: (3'R*,4'R*)-1'-{[3-(trifluoromethyl)phenyl]acetyl}-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.16122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2051244
• LogD (pH = 7.4): -0.48558402
• Log P: 0.78382313
• 摩尔折射率: 95.2274 cm^3
• 极化性: 36.060284 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.14
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3