2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 561286
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H24N2O4/c1-16(21)7-8-18(10-14(16)19)11-15(20)17-9-12-5-3-4-6-13(12)22-2/h3-6,14,19,21H,7-11H2,1-2H3,(H,17,20)/t14-,16-/m0/s1
• InChIKey: GALSWPVSLLGMOB-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.471856
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7934198
• LogD (pH = 7.4): -0.54491365
• Log P: -0.43997034
• 摩尔折射率: 83.327 cm^3
• 极化性: 32.680256 Å^3
• 极化表面积: 82.03 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: 5
• 质子供体: 3
• Log P: 0.42
• LOG S: -1.81
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5