(3R,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 707864
• 分子式: C15H22FNO2
• 平均质量: 267.3390832
• 单一同位素质量: 267.16345717
• SMILES: c1(CN2C[C@H]([C@](CC2)(O)C)C)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CC[C@]([C@@H](C1)C)(C)O)F
• InChI: InChI=1S/C15H22FNO2/c1-11-9-17(7-6-15(11,2)18)10-12-8-13(19-3)4-5-14(12)16/h4-5,8,11,18H,6-7,9-10H2,1-3H3/t11-,15+/m1/s1
• InChIKey: NJUFTKNHLBLPCI-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-(2-fluoro-5-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): -0.35077584
• LogD (pH = 7.4): 1.3913
• Log P: 1.9776331
• 摩尔折射率: 74.0592 cm^3
• 极化性: 28.64932 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: 1.98
• LOG S: -1.83
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3