1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-fluorophenoxy)ethan-1-one

• ChemBase编号: 678724
• 分子式: C14H18FNO4
• 平均质量: 283.2954232
• 单一同位素质量: 283.12198628
• SMILES: N1(C(=O)COc2ccc(F)cc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H18FNO4/c1-14(19)6-7-16(8-12(14)17)13(18)9-20-11-4-2-10(15)3-5-11/h2-5,12,17,19H,6-9H2,1H3/t12-,14-/m0/s1
• InChIKey: BOOZHCOIWBSSCP-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
• 别名: (3S*,4S*)-1-[(4-fluorophenoxy)acetyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0149891125
• LogD (pH = 7.4): -0.01498948
• Log P: -0.014989107
• 摩尔折射率: 69.8974 cm^3
• 极化性: 27.225605 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.7
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3