1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 497531
• 分子式: C12H23NO3S
• 平均质量: 261.38092
• 单一同位素质量: 261.1398646
• SMILES: N1(C(=O)CSC)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CSC
• InChI: InChI=1S/C12H23NO3S/c1-10-8-13(11(14)9-17-3)6-4-12(10,15)5-7-16-2/h10,15H,4-9H2,1-3H3/t10-,12-/m1/s1
• InChIKey: ANMQDDAGSXZYQH-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(methylthio)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23522547
• LogD (pH = 7.4): -0.23522551
• Log P: -0.23522547
• 摩尔折射率: 70.6787 cm^3
• 极化性: 27.70837 Å^3
• 极化表面积: 49.77 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: 0.35
• LOG S: -1.41
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5