2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 423523
• 分子式: C17H24FNO4
• 平均质量: 325.3751632
• 单一同位素质量: 325.16893647
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C17H24FNO4/c1-12-11-19(7-5-17(12,22)6-8-23-2)16(21)10-13-3-4-15(20)14(18)9-13/h3-4,9,12,20,22H,5-8,10-11H2,1-2H3/t12-,17-/m1/s1
• InChIKey: WBANHKPLRWJCII-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(3-fluoro-4-hydroxyphenyl)acetyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8241425
• LogD (pH = 7.4): 0.78422725
• Log P: 0.82467633
• 摩尔折射率: 85.1177 cm^3
• 极化性: 32.703445 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -1.77
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5