(2R,4S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 499538
• 分子式: C16H18FNO5
• 平均质量: 323.3162232
• 单一同位素质量: 323.1169009
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)C(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FNO5/c17-11-3-1-10(2-4-11)14(20)5-6-15(21)18-8-7-12(19)9-13(18)16(22)23/h1-4,12-13,19H,5-9H2,(H,22,23)/t12-,13+/m0/s1
• InChIKey: QKQYZLXHMKENGZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.93
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.9536521
• LogD (pH = 7.4): -3.2594323
• Log P: 0.14686672
• 摩尔折射率: 78.7403 cm^3
• 极化性: 30.236261 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.3864653
• 质子受体: 5