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

• ChemBase编号: 849793
• 分子式: C13H25NO3S
• 平均质量: 275.4075
• 单一同位素质量: 275.15551467
• SMILES: N1(C(=O)CCSC)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCSC
• InChI: InChI=1S/C13H25NO3S/c1-11-10-14(12(15)4-9-18-3)7-5-13(11,16)6-8-17-2/h11,16H,4-10H2,1-3H3/t11-,13-/m1/s1
• InChIKey: FPNLZMKTLXIROM-DGCLKSJQSA-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]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[3-(methylthio)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20934297
• LogD (pH = 7.4): 0.20934315
• Log P: 0.2093432
• 摩尔折射率: 75.2797 cm^3
• 极化性: 29.541275 Å^3
• 极化表面积: 49.77 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: 0.57
• LOG S: -1.7
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6