2-(1-benzylpiperidin-4-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one

• ChemBase编号: 697744
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CC2CCN(Cc3ccccc3)CC2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c1-2-21(26)10-13-23(16-19(21)24)20(25)14-17-8-11-22(12-9-17)15-18-6-4-3-5-7-18/h3-7,17,19,24,26H,2,8-16H2,1H3/t19-,21-/m1/s1
• InChIKey: KSGNNHZSQKUKNM-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzylpiperidin-4-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-benzylpiperidin-4-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(1-benzylpiperidin-4-yl)acetyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8634574
• LogD (pH = 7.4): -0.20196526
• Log P: 1.2476282
• 摩尔折射率: 103.1569 cm^3
• 极化性: 40.464664 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.42
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5