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

• ChemBase编号: 612130
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C[C@@H]([C@@](CC1)(O)C)O)CC(=O)NCc1c(C)cccc1
• Canonical SMILES: O=C(CN1CC[C@@]([C@H](C1)O)(C)O)NCc1ccccc1C
• InChI: InChI=1S/C16H24N2O3/c1-12-5-3-4-6-13(12)9-17-15(20)11-18-8-7-16(2,21)14(19)10-18/h3-6,14,19,21H,7-11H2,1-2H3,(H,17,20)/t14-,16+/m0/s1
• InChIKey: ZBMUIEJQXSZTLH-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475657
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2339725
• LogD (pH = 7.4): 0.09824833
• Log P: 0.23112231
• 摩尔折射率: 81.905 cm^3
• 极化性: 31.911955 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 0.97
• LOG S: -2.16
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4