2-methyl-4-[5-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)thiophen-2-yl]but-3-yn-2-ol

• ChemBase编号: 468821
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2sc(C#CC(O)(C)C)cc2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C19H26N4OS/c1-19(2,24)9-6-16-4-5-17(25-16)13-23-10-7-15(8-11-23)12-18-21-20-14-22(18)3/h4-5,14-15,24H,7-8,10-13H2,1-3H3
• InChIKey: KRQKNQCXBRYGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)thiophen-2-yl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[5-({4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)thiophen-2-yl]but-3-yn-2-ol
• 别名: 2-methyl-4-[5-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-2-thienyl]but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8163608
• LogD (pH = 7.4): 0.92881316
• Log P: 2.0897322
• 摩尔折射率: 101.6592 cm^3
• 极化性: 38.611275 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.57
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6