(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 780927
• 分子式: C15H21F2NO2
• 平均质量: 285.3295464
• 单一同位素质量: 285.15403536
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1ccc(c(c1CN1CC[C@]([C@@H](C1)C)(C)O)F)F
• InChI: InChI=1S/C15H21F2NO2/c1-10-8-18(7-6-15(10,2)19)9-11-13(20-3)5-4-12(16)14(11)17/h4-5,10,19H,6-9H2,1-3H3/t10-,15+/m1/s1
• InChIKey: ILNCOTBFXLKFMR-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-(2,3-difluoro-6-methoxybenzyl)-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53671926
• LogD (pH = 7.4): 1.951375
• Log P: 2.120335
• 摩尔折射率: 74.2756 cm^3
• 极化性: 28.363462 Å^3
• 极化表面积: 32.7 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: 2.0
• LOG S: -1.98
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3