(3S,4R)-3-ethyl-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-methylpiperidin-4-ol

• ChemBase编号: 393898
• 分子式: C16H25NO2S
• 平均质量: 295.4402
• 单一同位素质量: 295.16060005
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC)c(c(sc1)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C16H25NO2S/c1-5-12-9-17(8-7-16(12,4)19)15(18)14-10-20-11(3)13(14)6-2/h10,12,19H,5-9H2,1-4H3/t12-,16+/m0/s1
• InChIKey: PNVFUWXBCMCUQF-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-(4-ethyl-5-methylthiophene-3-carbonyl)-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708084
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1780593
• LogD (pH = 7.4): 3.1780596
• Log P: 3.1780596
• 摩尔折射率: 84.114 cm^3
• 极化性: 31.814804 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: 3.12
• LOG S: -4.02
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3