3-(piperidine-1-carbonyl)-N-(thiolan-3-yl)pyrazine-2-carboxamide

• ChemBase编号: 664876
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(c(C(=O)NC2CCSC2)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)NC1CCSC1)N1CCCCC1
• InChI: InChI=1S/C15H20N4O2S/c20-14(18-11-4-9-22-10-11)12-13(17-6-5-16-12)15(21)19-7-2-1-3-8-19/h5-6,11H,1-4,7-10H2,(H,18,20)
• InChIKey: ZDVOQDLQNFFWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidine-1-carbonyl)-N-(thiolan-3-yl)pyrazine-2-carboxamide
• IUPAC传统名: 3-(piperidine-1-carbonyl)-N-(thiolan-3-yl)pyrazine-2-carboxamide
• 别名: 3-(1-piperidinylcarbonyl)-N-(tetrahydro-3-thienyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.597358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16906926
• LogD (pH = 7.4): 0.16904514
• Log P: 0.16906957
• 摩尔折射率: 85.7308 cm^3
• 极化性: 32.449234 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.88
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3