(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 467008
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: C(c1ccc(CN2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)cc1)(F)(F)F
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c19-18(20,21)14-3-1-13(2-4-14)11-22-8-7-16(17(25)12-22)23-9-5-15(24)6-10-23/h1-4,15-17,24-25H,5-12H2/t16-,17-/m1/s1
• InChIKey: BRFOPFVJXVPPKH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[4-(trifluoromethyl)benzyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.864186
• LogD (pH = 7.4): -0.54129803
• Log P: 1.4470621
• 摩尔折射率: 90.8469 cm^3
• 极化性: 34.45477 Å^3
• 极化表面积: 46.94 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: 1.43
• LOG S: -2.3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3