(3R,4R)-4-amino-1-({3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl}methyl)piperidin-3-ol

• ChemBase编号: 462935
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: c1(noc(c1)CN1C[C@H]([C@@H](CC1)N)O)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1onc(c1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O3/c17-16(18,19)24-15-4-2-1-3-11(15)13-7-10(25-21-13)8-22-6-5-12(20)14(23)9-22/h1-4,7,12,14,23H,5-6,8-9,20H2/t12-,14-/m1/s1
• InChIKey: OWOGSMACPIMTOT-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-({3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl}methyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-({3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl}methyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-({3-[2-(trifluoromethoxy)phenyl]isoxazol-5-yl}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.238478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0397522
• LogD (pH = 7.4): -0.21347325
• Log P: 2.1842594
• 摩尔折射率: 80.2336 cm^3
• 极化性: 33.038574 Å^3
• 极化表面积: 84.75 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: 6
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.33
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 5