N-{[(3S,4S)-1-(5-ethylthiophene-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl}-2,2-dimethylpropanamide

• ChemBase编号: 455632
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: N1(C(=O)c2sc(cc2)CC)C[C@H]([C@H](CNC(=O)C(C)(C)C)CC1)O
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C18H28N2O3S/c1-5-13-6-7-15(24-13)16(22)20-9-8-12(14(21)11-20)10-19-17(23)18(2,3)4/h6-7,12,14,21H,5,8-11H2,1-4H3,(H,19,23)/t12-,14+/m0/s1
• InChIKey: JLVORTKSQPLNPC-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-(5-ethylthiophene-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{[(3S,4S)-1-(5-ethylthiophene-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl}-2,2-dimethylpropanamide
• 别名: N-({(3S*,4S*)-1-[(5-ethyl-2-thienyl)carbonyl]-3-hydroxypiperidin-4-yl}methyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.455799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5313635
• LogD (pH = 7.4): 2.5313637
• Log P: 2.5313637
• 摩尔折射率: 96.0087 cm^3
• 极化性: 36.824192 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.79
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5