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

• ChemBase编号: 517079
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: N1(C(=O)COCc2ccccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)COCc1ccccc1
• InChI: InChI=1S/C15H21NO4/c1-15(19)7-8-16(9-13(15)17)14(18)11-20-10-12-5-3-2-4-6-12/h2-6,13,17,19H,7-11H2,1H3/t13-,15+/m0/s1
• InChIKey: UGFBBJXEYLGRLA-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.466444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12424304
• LogD (pH = 7.4): -0.124243416
• Log P: -0.12424304
• 摩尔折射率: 74.7849 cm^3
• 极化性: 29.329912 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.17
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4