1-{4-[({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 659129
• 分子式: C15H23NO2S
• 平均质量: 281.41362
• 单一同位素质量: 281.14494998
• SMILES: c1(scc(c1)CN(CC1(CO)CCCC1)C)C(=O)C
• Canonical SMILES: OCC1(CCCC1)CN(Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C15H23NO2S/c1-12(18)14-7-13(9-19-14)8-16(2)10-15(11-17)5-3-4-6-15/h7,9,17H,3-6,8,10-11H2,1-2H3
• InChIKey: QLGWDTUJXIYBPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino)methyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[{[1-(hydroxymethyl)cyclopentyl]methyl}(methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.684418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.05483314
• LogD (pH = 7.4): 1.7329506
• Log P: 2.1521158
• 摩尔折射率: 79.2102 cm^3
• 极化性: 30.71979 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -1.84
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6