4-(4-fluorophenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]butan-1-one

• ChemBase编号: 503001
• 分子式: C19H28FNO3
• 平均质量: 337.4289232
• 单一同位素质量: 337.20532198
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C19H28FNO3/c1-15-14-21(12-10-19(15,23)11-13-24-2)18(22)5-3-4-16-6-8-17(20)9-7-16/h6-9,15,23H,3-5,10-14H2,1-2H3/t15-,19-/m1/s1
• InChIKey: FCBSRLVAFKXTNM-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-fluorophenyl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]butan-1-one
• 别名: (3R*,4R*)-1-[4-(4-fluorophenyl)butanoyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0173788
• LogD (pH = 7.4): 2.017379
• Log P: 2.017379
• 摩尔折射率: 92.3388 cm^3
• 极化性: 35.73091 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.69
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7