(3R,4S)-1-(2,6-difluoro-3-methylbenzoyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 580575
• 分子式: C15H19F2NO2
• 平均质量: 283.3136664
• 单一同位素质量: 283.13838529
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)c(c(ccc1F)C)F
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CC[C@]([C@@H](C1)C)(C)O)F)C
• InChI: InChI=1S/C15H19F2NO2/c1-9-4-5-11(16)12(13(9)17)14(19)18-7-6-15(3,20)10(2)8-18/h4-5,10,20H,6-8H2,1-3H3/t10-,15+/m1/s1
• InChIKey: ANCHCZLAOTUNFM-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(2,6-difluoro-3-methylbenzoyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(2,6-difluoro-3-methylbenzoyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-(2,6-difluoro-3-methylbenzoyl)-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1480234
• LogD (pH = 7.4): 2.1480234
• Log P: 2.1480234
• 摩尔折射率: 73.1827 cm^3
• 极化性: 27.135065 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.93
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1