1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase编号: 345139
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H23NO5/c1-17(22)9-10-18(11-15(17)20)16(21)8-7-14(19)12-3-5-13(23-2)6-4-12/h3-6,15,20,22H,7-11H2,1-2H3/t15-,17-/m0/s1
• InChIKey: RENODOVUXCLXKC-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-1-(4-methoxyphenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Log P: -0.25316408
• 摩尔折射率: 84.8925 cm^3
• 极化性: 33.07432 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.457369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25316417
• LogD (pH = 7.4): -0.25316447

Provided by Chembridge

• Log P: 0.79
• LOG S: -2.22
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2