(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol

• ChemBase编号: 680563
• 分子式: C14H20F3N3O2
• 平均质量: 319.3227096
• 单一同位素质量: 319.15076156
• SMILES: c1(N2CC([C@](CC2)(O)COC)(C)C)nc(C(F)(F)F)ccn1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C14H20F3N3O2/c1-12(2)8-20(7-5-13(12,21)9-22-3)11-18-6-4-10(19-11)14(15,16)17/h4,6,21H,5,7-9H2,1-3H3/t13-/m1/s1
• InChIKey: RTXMNAQHYIUXRO-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.76
• 极化表面积: 58.48 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.546744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2662954
• LogD (pH = 7.4): 2.2667856
• Log P: 2.266792
• 摩尔折射率: 76.1153 cm^3
• 极化性: 28.072962 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4