(4S)-1-(5-ethylthiophene-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 679669
• 分子式: C15H23NO2S
• 平均质量: 281.41362
• 单一同位素质量: 281.14494998
• SMILES: N1(C(=O)c2sc(cc2)CC)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H23NO2S/c1-5-11-6-7-12(19-11)13(17)16-9-8-15(4,18)14(2,3)10-16/h6-7,18H,5,8-10H2,1-4H3/t15-/m0/s1
• InChIKey: OCRZILSQMVYUOJ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(5-ethylthiophene-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(5-ethylthiophene-2-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S)-1-[(5-ethyl-2-thienyl)carbonyl]-3,3,4-trimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.50388
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8448606
• LogD (pH = 7.4): 2.8448606
• Log P: 2.8448606
• 摩尔折射率: 78.5218 cm^3
• 极化性: 30.065687 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.7
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2