1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 524629
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C16H23NO2S/c1-12-11-17(9-8-16(12,2)19)15(18)10-13-4-6-14(20-3)7-5-13/h4-7,12,19H,8-11H2,1-3H3/t12-,16+/m1/s1
• InChIKey: PLKMKNUECUKOEE-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: (3R*,4S*)-3,4-dimethyl-1-{[4-(methylthio)phenyl]acetyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716386
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9575806
• LogD (pH = 7.4): 1.9575806
• Log P: 1.9575806
• 摩尔折射率: 84.519 cm^3
• 极化性: 32.8811 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.42
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3