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

• ChemBase编号: 672322
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: CC(C#Cc1ccc(s1)CN1CCC(CC1)c1ccncc1)(O)C
• InChI: InChI=1S/C20H24N2OS/c1-20(2,23)10-5-18-3-4-19(24-18)15-22-13-8-17(9-14-22)16-6-11-21-12-7-16/h3-4,6-7,11-12,17,23H,8-9,13-15H2,1-2H3
• InChIKey: DPKOIGVEQIROOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31700617
• LogD (pH = 7.4): 2.1585689
• Log P: 3.4171262
• 摩尔折射率: 97.4082 cm^3
• 极化性: 38.16837 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 2.25
• LOG S: -1.29
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5