3-(5-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 683390
• 分子式: C19H25NOS
• 平均质量: 315.4729
• 单一同位素质量: 315.16568543
• SMILES: N1(C(CC=C)(CC=C)CCCC1)Cc1scc(C#CCO)c1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1scc(c1)C#CCO
• InChI: InChI=1S/C19H25NOS/c1-3-9-19(10-4-2)11-5-6-12-20(19)15-18-14-17(16-22-18)8-7-13-21/h3-4,14,16,21H,1-2,5-6,9-13,15H2
• InChIKey: SGFRTYDDLFTMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-{5-[(2,2-diallylpiperidin-1-yl)methyl]-3-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091536
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.941876
• LogD (pH = 7.4): 1.7960367
• Log P: 4.407742
• 摩尔折射率: 93.4756 cm^3
• 极化性: 36.434555 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.75
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 8