(4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 591731
• 分子式: C17H27NO2S
• 平均质量: 309.46678
• 单一同位素质量: 309.17625011
• SMILES: C1([C@](CCN(C1)Cc1c(SC)cccc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccccc1SC
• InChI: InChI=1S/C17H27NO2S/c1-16(2)12-18(10-9-17(16,19)13-20-3)11-14-7-5-6-8-15(14)21-4/h5-8,19H,9-13H2,1-4H3/t17-/m1/s1
• InChIKey: ZPEHRQGBGOKMDZ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[2-(methylsulfanyl)phenyl]methyl}piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(methylthio)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25388265
• LogD (pH = 7.4): 1.4743736
• Log P: 2.7093878
• 摩尔折射率: 90.7763 cm^3
• 极化性: 35.740574 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.51
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5