3-(5-{[(butan-2-yl)(cyclopentyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 423493
• 分子式: C17H25NOS
• 平均质量: 291.4515
• 单一同位素质量: 291.16568543
• SMILES: N(Cc1scc(C#CCO)c1)(C1CCCC1)C(CC)C
• Canonical SMILES: CCC(N(C1CCCC1)Cc1scc(c1)C#CCO)C
• InChI: InChI=1S/C17H25NOS/c1-3-14(2)18(16-8-4-5-9-16)12-17-11-15(13-20-17)7-6-10-19/h11,13-14,16,19H,3-5,8-10,12H2,1-2H3
• InChIKey: YKFQMHDYFDFXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(butan-2-yl)(cyclopentyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[cyclopentyl(sec-butyl)amino]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[sec-butyl(cyclopentyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091574
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7021032
• LogD (pH = 7.4): 1.338732
• Log P: 4.1846256
• 摩尔折射率: 84.043 cm^3
• 极化性: 33.224445 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.11
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7