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

• ChemBase编号: 492223
• 分子式: C21H25NO2S2
• 平均质量: 387.5587
• 单一同位素质量: 387.13267105
• SMILES: c1(C(=O)C2CN(Cc3sc(C#CC(O)(C)C)cc3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H25NO2S2/c1-15-9-12-25-20(15)19(23)16-5-4-11-22(13-16)14-18-7-6-17(26-18)8-10-21(2,3)24/h6-7,9,12,16,24H,4-5,11,13-14H2,1-3H3
• InChIKey: LORHKBBSTWVTAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(5-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}thiophen-2-yl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(5-{[3-(3-methylthiophene-2-carbonyl)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)(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 13.644321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6632617
• LogD (pH = 7.4): 4.345757
• Log P: 4.773169
• 摩尔折射率: 106.7556 cm^3
• 极化性: 41.46942 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.69
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6