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

• ChemBase编号: 374805
• 分子式: C17H26FNO2
• 平均质量: 295.3922432
• 单一同位素质量: 295.1947573
• SMILES: C1([C@](CCN(C1)Cc1cc(c(cc1)F)C)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C17H26FNO2/c1-13-9-14(5-6-15(13)18)10-19-8-7-17(20,12-21-4)16(2,3)11-19/h5-6,9,20H,7-8,10-12H2,1-4H3/t17-/m1/s1
• InChIKey: FGIUQMJCVQYRKM-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5484085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06315194
• LogD (pH = 7.4): 1.8368036
• Log P: 2.737294
• 摩尔折射率: 83.275 cm^3
• 极化性: 32.268486 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.43
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4