(2R,6S)-4-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 572625
• 分子式: C16H24FN3O
• 平均质量: 293.3796632
• 单一同位素质量: 293.19034062
• SMILES: N1(C2CCN(c3c(F)cncc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1ccncc1F
• InChI: InChI=1S/C16H24FN3O/c1-12-10-20(11-13(2)21-12)14-4-7-19(8-5-14)16-3-6-18-9-15(16)17/h3,6,9,12-14H,4-5,7-8,10-11H2,1-2H3/t12-,13+
• InChIKey: PMWCWFGWMFLTEU-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[1-(3-fluoro-4-pyridinyl)-4-piperidinyl]-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4210049
• LogD (pH = 7.4): 0.87590915
• Log P: 1.6477749
• 摩尔折射率: 81.9093 cm^3
• 极化性: 31.248838 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.08
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 2