6-oxo-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}piperazine-2-carboxamide

• ChemBase编号: 730900
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: N1C(C(=O)NCc2sc(cc2)c2ncccc2)CNCC1=O
• Canonical SMILES: O=C1CNCC(N1)C(=O)NCc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C15H16N4O2S/c20-14-9-16-8-12(19-14)15(21)18-7-10-4-5-13(22-10)11-3-1-2-6-17-11/h1-6,12,16H,7-9H2,(H,18,21)(H,19,20)
• InChIKey: KEDIDNYYAKXGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}piperazine-2-carboxamide
• IUPAC传统名: 6-oxo-N-{[5-(pyridin-2-yl)thiophen-2-yl]methyl}piperazine-2-carboxamide
• 别名: 6-oxo-N-[(5-pyridin-2-yl-2-thienyl)methyl]piperazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.771106
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8137902
• LogD (pH = 7.4): 0.04987106
• Log P: 0.086450234
• 摩尔折射率: 81.9706 cm^3
• 极化性: 33.311825 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.07
• LOG S: -2.76
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4