(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 598176
• 分子式: C17H27NO2S
• 平均质量: 309.46678
• 单一同位素质量: 309.17625011
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1cc(SC)ccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cccc(c1)SC
• InChI: InChI=1S/C17H27NO2S/c1-14-12-18(9-7-17(14,19)8-10-20-2)13-15-5-4-6-16(11-15)21-3/h4-6,11,14,19H,7-10,12-13H2,1-3H3/t14-,17-/m1/s1
• InChIKey: CUGNVTIWSMCJAD-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.40562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63028723
• LogD (pH = 7.4): 1.1137334
• Log P: 2.276996
• 摩尔折射率: 91.2988 cm^3
• 极化性: 35.739513 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.06
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6