(3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol

• ChemBase编号: 832603
• 分子式: C15H23F3N4O
• 平均质量: 332.3645296
• 单一同位素质量: 332.18239604
• SMILES: c1(N2C[C@H]([C@H](CN(C)C)CC2)O)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C15H23F3N4O/c1-21(2)9-11-5-8-22(10-13(11)23)14-19-7-4-12(20-14)3-6-15(16,17)18/h4,7,11,13,23H,3,5-6,8-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: SXFYUZOJEMVXAS-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol
• 别名: (3S*,4S*)-4-[(dimethylamino)methyl]-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.518251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6105638
• LogD (pH = 7.4): -0.24271184
• Log P: 1.7572615
• 摩尔折射率: 83.2314 cm^3
• 极化性: 30.580387 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.84
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5