(3R,4S)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 505863
• 分子式: C14H21F3N4O
• 平均质量: 318.3379496
• 单一同位素质量: 318.16674597
• SMILES: n1c(nc(C(F)(F)F)cc1N1C[C@H]([C@](CC1)(O)C)C)N(C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)c1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C14H21F3N4O/c1-9-8-21(6-5-13(9,2)22)11-7-10(14(15,16)17)18-12(19-11)20(3)4/h7,9,22H,5-6,8H2,1-4H3/t9-,13+/m1/s1
• InChIKey: KOLQAWHREBTNGT-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8635159
• LogD (pH = 7.4): 2.8805044
• Log P: 2.8807254
• 摩尔折射率: 80.2196 cm^3
• 极化性: 28.472336 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.82
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3