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

• ChemBase编号: 491541
• 分子式: C19H26FNO4
• 平均质量: 351.4124432
• 单一同位素质量: 351.18458654
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H26FNO4/c1-14-13-21(11-9-19(14,24)10-12-25-2)18(23)8-7-17(22)15-3-5-16(20)6-4-15/h3-6,14,24H,7-13H2,1-2H3/t14-,19-/m1/s1
• InChIKey: ALNRACOAUWWWLQ-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 14.309052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8730035
• LogD (pH = 7.4): 0.8730036
• Log P: 0.87300366
• 摩尔折射率: 93.1253 cm^3
• 极化性: 35.820885 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.99
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7