(4S)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 394088
• 分子式: C21H35NO3
• 平均质量: 349.5075
• 单一同位素质量: 349.26169399
• SMILES: C1([C@](CCN(C1)Cc1ccc(CCC(O)(C)C)cc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H35NO3/c1-19(2)15-22(13-12-21(19,24)16-25-5)14-18-8-6-17(7-9-18)10-11-20(3,4)23/h6-9,23-24H,10-16H2,1-5H3/t21-/m1/s1
• InChIKey: XQGPBSYJVYBVGW-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-[4-(3-hydroxy-3-methylbutyl)benzyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.542141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3556197
• LogD (pH = 7.4): 1.3126125
• Log P: 2.7442024
• 摩尔折射率: 103.2463 cm^3
• 极化性: 40.603394 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.7
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 7