(3R,4S)-3,4-dimethyl-1-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}piperidin-4-ol

• ChemBase编号: 825599
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: C(=O)(N1C[C@H]([C@](CC1)(O)C)C)c1c(nccc1)SCCc1ccccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1cccnc1SCCc1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c1-16-15-23(13-11-21(16,2)25)20(24)18-9-6-12-22-19(18)26-14-10-17-7-4-3-5-8-17/h3-9,12,16,25H,10-11,13-15H2,1-2H3/t16-,21+/m1/s1
• InChIKey: OQWXHCZNDJWQIP-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-({2-[(2-phenylethyl)thio]pyridin-3-yl}carbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2633083
• LogD (pH = 7.4): 3.2635536
• Log P: 3.2635567
• 摩尔折射率: 108.041 cm^3
• 极化性: 41.310085 Å^3
• 极化表面积: 53.43 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: 3.14
• LOG S: -4.58
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5