2-{[(4-fluorophenyl)methyl]({[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl})amino}butan-1-ol

• ChemBase编号: 497852
• 分子式: C19H22FNO2S
• 平均质量: 347.4468832
• 单一同位素质量: 347.13552817
• SMILES: c1(scc(C#CCO)c1)CN(Cc1ccc(F)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1scc(c1)C#CCO)Cc1ccc(cc1)F)CO
• InChI: InChI=1S/C19H22FNO2S/c1-2-18(13-23)21(11-15-5-7-17(20)8-6-15)12-19-10-16(14-24-19)4-3-9-22/h5-8,10,14,18,22-23H,2,9,11-13H2,1H3
• InChIKey: CXAIGJBCWBZCGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl]({[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl})amino}butan-1-ol
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl]({[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl})amino}butan-1-ol
• 别名: 3-[5-({(4-fluorobenzyl)[1-(hydroxymethyl)propyl]amino}methyl)-3-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.051918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.71997917
• LogD (pH = 7.4): 2.4580474
• Log P: 3.6501887
• 摩尔折射率: 94.0025 cm^3
• 极化性: 36.461628 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.96
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 9