(3R,4R)-4-(morpholin-4-yl)-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-3-ol

• ChemBase编号: 592819
• 分子式: C15H20F3N3O2
• 平均质量: 331.3334096
• 单一同位素质量: 331.15076156
• SMILES: N1(c2cc(C(F)(F)F)ccn2)C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O2/c16-15(17,18)11-1-3-19-14(9-11)21-4-2-12(13(22)10-21)20-5-7-23-8-6-20/h1,3,9,12-13,22H,2,4-8,10H2/t12-,13-/m1/s1
• InChIKey: UPAXOZGHHIUNBO-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(morpholin-4-yl)-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(morpholin-4-yl)-1-[4-(trifluoromethyl)pyridin-2-yl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-morpholinyl)-1-[4-(trifluoromethyl)-2-pyridinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51345104
• LogD (pH = 7.4): 1.2897214
• Log P: 1.4539343
• 摩尔折射率: 80.2396 cm^3
• 极化性: 29.703352 Å^3
• 极化表面积: 48.83 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: 1
• Log P: 0.96
• LOG S: -1.43
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3