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

• ChemBase编号: 386268
• 分子式: C18H21NO2S
• 平均质量: 315.42984
• 单一同位素质量: 315.12929992
• SMILES: N1(C(=O)CSC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CSCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H21NO2S/c1-22-12-18(21)19-9-8-16(17(20)11-19)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10,16-17,20H,8-9,11-12H2,1H3/t16-,17+/m0/s1
• InChIKey: VIDCPYCCNFDXHZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46206
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2943544
• LogD (pH = 7.4): 2.2943544
• Log P: 2.2943544
• 摩尔折射率: 91.2598 cm^3
• 极化性: 36.746796 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: 2.77
• LOG S: -3.87
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3