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

• ChemBase编号: 657958
• 分子式: C17H23F3N2O3
• 平均质量: 360.3713296
• 单一同位素质量: 360.16607727
• SMILES: C(Oc1ccc(CN2C[C@H]([C@H](N3CCOCC3)CC2)O)cc1)(F)(F)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C17H23F3N2O3/c18-17(19,20)25-14-3-1-13(2-4-14)11-21-6-5-15(16(23)12-21)22-7-9-24-10-8-22/h1-4,15-16,23H,5-12H2/t15-,16-/m1/s1
• InChIKey: FVEVDXQMPUYHMR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(morpholin-4-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(morpholin-4-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-morpholinyl)-1-[4-(trifluoromethoxy)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7336539
• LogD (pH = 7.4): 1.4407634
• Log P: 2.4637651
• 摩尔折射率: 83.2937 cm^3
• 极化性: 33.45639 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -1.27
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4