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

• ChemBase编号: 578938
• 分子式: C17H25NO2S
• 平均质量: 307.4509
• 单一同位素质量: 307.16060005
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H25NO2S/c1-16(2)12-18(10-9-17(16,3)20)15(19)11-13-5-7-14(21-4)8-6-13/h5-8,20H,9-12H2,1-4H3/t17-/m0/s1
• InChIKey: WTGIKASIXMOFNF-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503912
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.449932
• LogD (pH = 7.4): 2.449932
• Log P: 2.449932
• 摩尔折射率: 88.8619 cm^3
• 极化性: 34.72364 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: 2.98
• LOG S: -3.99
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3