(3S,4R)-N-(5-fluoro-2-methylphenyl)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 489368
• 分子式: C14H19FN2O3
• 平均质量: 282.3106632
• 单一同位素质量: 282.1379707
• SMILES: C(=O)(N1C[C@H]([C@H](CC1)CO)O)Nc1cc(ccc1C)F
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C14H19FN2O3/c1-9-2-3-11(15)6-12(9)16-14(20)17-5-4-10(8-18)13(19)7-17/h2-3,6,10,13,18-19H,4-5,7-8H2,1H3,(H,16,20)/t10-,13-/m1/s1
• InChIKey: OKOCCKMRHOBGAX-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-(5-fluoro-2-methylphenyl)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-(5-fluoro-2-methylphenyl)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
• 别名: (3S*,4R*)-N-(5-fluoro-2-methylphenyl)-3-hydroxy-4-(hydroxymethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.956455
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.72619957
• LogD (pH = 7.4): 0.72619843
• Log P: 0.72619957
• 摩尔折射率: 74.4537 cm^3
• 极化性: 27.57373 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 0.37
• LOG S: -1.57
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2