(3R,4R)-1-(3-fluoropyridin-2-yl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 509453
• 分子式: C11H15FN2O2
• 平均质量: 226.2474032
• 单一同位素质量: 226.11175595
• SMILES: N1(c2ncccc2F)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1ncccc1F
• InChI: InChI=1S/C11H15FN2O2/c12-9-2-1-4-13-11(9)14-5-3-8(7-15)10(16)6-14/h1-2,4,8,10,15-16H,3,5-7H2/t8-,10+/m1/s1
• InChIKey: VLNNZMRKHSLQGI-SCZZXKLOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.436897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3298991
• LogD (pH = 7.4): 0.34588224
• Log P: 0.34609017
• 摩尔折射率: 58.6646 cm^3
• 极化性: 21.869955 Å^3
• 极化表面积: 56.59 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: 2
• Log P: -0.27
• LOG S: -0.62
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2