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

• ChemBase编号: 748561
• 分子式: C15H21F2NO2
• 平均质量: 285.3295464
• 单一同位素质量: 285.15403536
• SMILES: c1(c(cc(cc1F)OC)F)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C15H21F2NO2/c1-10-8-18(5-4-15(10,2)19)9-12-13(16)6-11(20-3)7-14(12)17/h6-7,10,19H,4-5,8-9H2,1-3H3/t10-,15+/m1/s1
• InChIKey: DIMPAELGPZUPOF-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(2,6-difluoro-4-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-(2,6-difluoro-4-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): 0.5595558
• LogD (pH = 7.4): 1.9588835
• Log P: 2.120335
• 摩尔折射率: 74.2756 cm^3
• 极化性: 28.365377 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: 2.1
• LOG S: -2.07
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3