(3R,4S)-1-(3-fluoropyridin-2-yl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 587828
• 分子式: C12H17FN2O
• 平均质量: 224.2745832
• 单一同位素质量: 224.13249139
• SMILES: N1(c2ncccc2F)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)c1ncccc1F
• InChI: InChI=1S/C12H17FN2O/c1-9-8-15(7-5-12(9,2)16)11-10(13)4-3-6-14-11/h3-4,6,9,16H,5,7-8H2,1-2H3/t9-,12+/m1/s1
• InChIKey: QYMCBJDENOMPEH-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3-fluoropyridin-2-yl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(3-fluoropyridin-2-yl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-(3-fluoro-2-pyridinyl)-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6617781
• LogD (pH = 7.4): 1.6785185
• Log P: 1.6787366
• 摩尔折射率: 61.6385 cm^3
• 极化性: 23.032608 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.48
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 1