(3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine

• ChemBase编号: 592671
• 分子式: C13H19F3N4O
• 平均质量: 304.3113696
• 单一同位素质量: 304.15109591
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C13H19F3N4O/c1-7-8(2)18-12(13(14,15)16)19-11(7)20-5-4-9(17)10(6-20)21-3/h9-10H,4-6,17H2,1-3H3/t9-,10+/m1/s1
• InChIKey: VOJAJOOZBWWKSW-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine
• IUPAC传统名: (3S,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine
• 别名: (3S*,4R*)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methoxypiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87065375
• LogD (pH = 7.4): 0.32293695
• Log P: 2.2516415
• 摩尔折射率: 73.9618 cm^3
• 极化性: 26.944872 Å^3
• 极化表面积: 64.27 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: 0.15
• LOG S: -0.54
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 2