1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 832572
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(CC(=O)N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H27N3O2/c1-14-18(15(2)22-21-14)12-19(24)23-10-9-20(3,25)17(13-23)11-16-7-5-4-6-8-16/h4-8,17,25H,9-13H2,1-3H3,(H,21,22)/t17-,20+/m0/s1
• InChIKey: GAGHYNJPFORQIC-FXAWDEMLSA-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-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
• 别名: (3S*,4R*)-3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.555085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.539773
• LogD (pH = 7.4): 1.5428126
• Log P: 1.5428516
• 摩尔折射率: 99.8847 cm^3
• 极化性: 37.923576 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.55
• LOG S: -3.87
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4