(4S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 748662
• 分子式: C17H26FNO3
• 平均质量: 311.3916432
• 单一同位素质量: 311.18967192
• SMILES: C1([C@](CCN(C1)Cc1cc(c(cc1)F)OC)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C17H26FNO3/c1-16(2)11-19(8-7-17(16,20)12-21-3)10-13-5-6-14(18)15(9-13)22-4/h5-6,9,20H,7-8,10-12H2,1-4H3/t17-/m1/s1
• InChIKey: FXAYFJNDGQEQTN-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.548407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20518786
• LogD (pH = 7.4): 1.5242751
• Log P: 2.0662012
• 摩尔折射率: 84.697 cm^3
• 极化性: 33.036156 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.04
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5