(4S)-1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 494151
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC([C@](CC2)(O)COC)(C)C)ccc1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H31N3O2/c1-16-11-17(2)24(22-16)19-8-6-7-18(12-19)13-23-10-9-21(25,15-26-5)20(3,4)14-23/h6-8,11-12,25H,9-10,13-15H2,1-5H3/t21-/m1/s1
• InChIKey: GJQNAHNDACGTAP-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56497246
• LogD (pH = 7.4): 1.1246167
• Log P: 2.4979205
• 摩尔折射率: 106.1203 cm^3
• 极化性: 41.460537 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 2.75
• LOG S: -3.15
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5