N-{[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 403845
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(N2CC(CNC(=O)C)CCC2)nc(cnc1C)C
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1nc(C)cnc1C
• InChI: InChI=1S/C14H22N4O/c1-10-7-15-11(2)14(17-10)18-6-4-5-13(9-18)8-16-12(3)19/h7,13H,4-6,8-9H2,1-3H3,(H,16,19)
• InChIKey: FCTTVMMAEHNYKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]methyl}acetamide
• 别名: N-{[1-(3,6-dimethyl-2-pyrazinyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.629299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.034733713
• LogD (pH = 7.4): 0.03531712
• Log P: 0.035324562
• 摩尔折射率: 75.2141 cm^3
• 极化性: 28.423023 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.0
• LOG S: -1.97
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3