1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 865900
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C21H22FNO3/c22-17-8-6-15(7-9-17)18-12-13-23(14-20(18)25)21(26)11-10-19(24)16-4-2-1-3-5-16/h1-9,18,20,25H,10-14H2/t18-,20+/m0/s1
• InChIKey: VWSNXYVKRSXEBJ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-4-phenylbutane-1,4-dione
• 别名: 4-[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.350182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4131067
• LogD (pH = 7.4): 2.413107
• Log P: 2.413107
• 摩尔折射率: 97.2562 cm^3
• 极化性: 37.310024 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.27
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5