(3R,4R)-1-[6-(3-fluorophenyl)pyridine-3-carbonyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 336097
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: N1(C(=O)c2cnc(c3cc(F)ccc3)cc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1ccc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C18H19FN2O3/c19-15-3-1-2-12(8-15)16-5-4-13(9-20-16)18(24)21-7-6-14(11-22)17(23)10-21/h1-5,8-9,14,17,22-23H,6-7,10-11H2/t14-,17+/m1/s1
• InChIKey: CKRRQCQUGACFOL-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[6-(3-fluorophenyl)pyridine-3-carbonyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[6-(3-fluorophenyl)pyridine-3-carbonyl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[6-(3-fluorophenyl)-3-pyridinyl]carbonyl}-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97364867
• LogD (pH = 7.4): 0.9746441
• Log P: 0.9746569
• 摩尔折射率: 87.5585 cm^3
• 极化性: 34.436363 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.66
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3