(3R,4S)-1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 848411
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(nc(cc1C)C)c1c(CN2C[C@H]([C@](CC2)(O)C)C)cccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccccc1CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C19H27N3O/c1-14-12-21(10-9-19(14,4)23)13-17-7-5-6-8-18(17)22-16(3)11-15(2)20-22/h5-8,11,14,23H,9-10,12-13H2,1-4H3/t14-,19+/m1/s1
• InChIKey: SGNRMQUCPLMUAZ-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-{[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8341109
• LogD (pH = 7.4): 0.7164692
• Log P: 2.4093523
• 摩尔折射率: 95.4825 cm^3
• 极化性: 37.101124 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.83
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3