3-{2-[(4-oxopiperidin-1-yl)methyl]phenyl}thiophene-2-carbonitrile

• ChemBase编号: 369746
• 分子式: C17H16N2OS
• 平均质量: 296.38674
• 单一同位素质量: 296.09833414
• SMILES: c1(c(C#N)scc1)c1c(CN2CCC(=O)CC2)cccc1
• Canonical SMILES: N#Cc1sccc1c1ccccc1CN1CCC(=O)CC1
• InChI: InChI=1S/C17H16N2OS/c18-11-17-16(7-10-21-17)15-4-2-1-3-13(15)12-19-8-5-14(20)6-9-19/h1-4,7,10H,5-6,8-9,12H2
• InChIKey: GHKBEIOEVDWHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-oxopiperidin-1-yl)methyl]phenyl}thiophene-2-carbonitrile
• IUPAC传统名: 3-{2-[(4-oxopiperidin-1-yl)methyl]phenyl}thiophene-2-carbonitrile
• 别名: 3-{2-[(4-oxo-1-piperidinyl)methyl]phenyl}-2-thiophenecarbonitrile

理论计算性质

JChem

• Acid pKa: 17.962353
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5437891
• LogD (pH = 7.4): 3.287832
• Log P: 3.313809
• 摩尔折射率: 84.8238 cm^3
• 极化性: 33.70487 Å^3
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.83
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 3