1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one

• ChemBase编号: 363589
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CN2C[C@H](O[C@H](C2)C)C)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)CC(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C21H32N2O3/c1-16-12-22(13-17(2)26-16)15-20(24)23-10-9-21(3,25)19(14-23)11-18-7-5-4-6-8-18/h4-8,16-17,19,25H,9-15H2,1-3H3/t16-,17+,19-,21+/m0/s1
• InChIKey: ICDDUGGBKVSQNK-ZDWTUXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
• 别名: (3S*,4R*)-3-benzyl-1-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]acetyl}-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.69648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7307494
• LogD (pH = 7.4): 1.5475572
• Log P: 1.5795443
• 摩尔折射率: 103.0753 cm^3
• 极化性: 40.539516 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.74
• LOG S: -4.17
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4