2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 482937
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CC2CCN(Cc3ccccc3)CC2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-17-15-23(13-10-21(17,2)25)20(24)14-18-8-11-22(12-9-18)16-19-6-4-3-5-7-19/h3-7,17-18,25H,8-16H2,1-2H3/t17-,21+/m1/s1
• InChIKey: OOWLSDWWFIHZDN-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-benzylpiperidin-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
• 别名: (3R*,4S*)-1-[(1-benzyl-4-piperidinyl)acetyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2163622
• LogD (pH = 7.4): 0.44513094
• Log P: 1.894724
• 摩尔折射率: 101.9522 cm^3
• 极化性: 39.851284 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.88
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4