3-(5-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 402308
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1C(CC(N(Cc2scc(C#CCO)c2)C)CC1(C)C)(C)C
• Canonical SMILES: OCC#Cc1csc(c1)CN(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C18H28N2OS/c1-17(2)10-15(11-18(3,4)19-17)20(5)12-16-9-14(13-22-16)7-6-8-21/h9,13,15,19,21H,8,10-12H2,1-5H3
• InChIKey: UZMUPGBLIZWHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091652
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0349593
• LogD (pH = 7.4): -0.986928
• Log P: 2.5720797
• 摩尔折射率: 92.2088 cm^3
• 极化性: 36.593502 Å^3
• 极化表面积: 35.5 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: 2
• Log P: 2.12
• LOG S: -2.34
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5