3-(1-methylpiperidin-3-yl)-N-[2-(pyrazin-2-yl)ethyl]propanamide

• ChemBase编号: 581196
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(CC(CCC(=O)NCCc2nccnc2)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1cnccn1
• InChI: InChI=1S/C15H24N4O/c1-19-10-2-3-13(12-19)4-5-15(20)18-7-6-14-11-16-8-9-17-14/h8-9,11,13H,2-7,10,12H2,1H3,(H,18,20)
• InChIKey: MWFSXNZWNTUUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-N-[2-(pyrazin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-N-[2-(pyrazin-2-yl)ethyl]propanamide
• 别名: 3-(1-methyl-3-piperidinyl)-N-[2-(2-pyrazinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.516222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2449346
• LogD (pH = 7.4): -1.6958665
• Log P: -0.0012496694
• 摩尔折射率: 78.664 cm^3
• 极化性: 30.795969 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.41
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6