N-cyclohexyl-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 853916
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(C(=O)NC2CCCCC2)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)NC1CCCCC1
• InChI: InChI=1S/C17H24N4O2/c22-16(20-13-7-3-1-4-8-13)14-15(19-10-9-18-14)17(23)21-11-5-2-6-12-21/h9-10,13H,1-8,11-12H2,(H,20,22)
• InChIKey: RLAPSGZXUFLNSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.607338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3315468
• LogD (pH = 7.4): 1.3315232
• Log P: 1.331547
• 摩尔折射率: 87.0033 cm^3
• 极化性: 33.048954 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: 1.73
• LOG S: -2.99
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3