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

• ChemBase编号: 681648
• 分子式: C16H24FNO3
• 平均质量: 297.3650632
• 单一同位素质量: 297.17402185
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1cc(CN2CC[C@]([C@@H](C2)C)(C)O)c(cc1OC)F
• InChI: InChI=1S/C16H24FNO3/c1-11-9-18(6-5-16(11,2)19)10-12-7-14(20-3)15(21-4)8-13(12)17/h7-8,11,19H,5-6,9-10H2,1-4H3/t11-,16+/m1/s1
• InChIKey: OVWFFEVVAPOFFS-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-(2-fluoro-4,5-dimethoxybenzyl)-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2172786
• LogD (pH = 7.4): 1.4386086
• Log P: 1.8199618
• 摩尔折射率: 80.5224 cm^3
• 极化性: 31.185534 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.95
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4