2-methyl-4-[5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)thiophen-2-yl]but-3-yn-2-ol

• ChemBase编号: 601902
• 分子式: C23H27NO2S2
• 平均质量: 413.59598
• 单一同位素质量: 413.14832111
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C23H27NO2S2/c1-23(2,26)13-12-20-10-11-21(28-20)16-24-14-4-5-18(15-24)22(25)17-6-8-19(27-3)9-7-17/h6-11,18,26H,4-5,14-16H2,1-3H3
• InChIKey: AMDRMXBKLRDZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)thiophen-2-yl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[5-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)thiophen-2-yl]but-3-yn-2-ol
• 别名: (1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-piperidinyl)[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• LogD (pH = 7.4): 4.3363194
• Log P: 4.9750834
• 摩尔折射率: 117.5834 cm^3
• 极化性: 45.923756 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.648791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5825152

Provided by Chembridge

• Log P: 3.96
• LOG S: -6.38
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1