2-{3-[4-(1,3,5-triazin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 651070
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(N2CCN(C(=O)C3CN(CC(=O)N)CCC3)CC2)ncncn1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCN(CC1)c1ncncn1
• InChI: InChI=1S/C15H23N7O2/c16-13(23)9-20-3-1-2-12(8-20)14(24)21-4-6-22(7-5-21)15-18-10-17-11-19-15/h10-12H,1-9H2,(H2,16,23)
• InChIKey: MKOHTPKHKHRJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(1,3,5-triazin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(1,3,5-triazin-2-yl)piperazine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(1,3,5-triazin-2-yl)piperazin-1-yl]carbonyl}piperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.183321
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.976538
• LogD (pH = 7.4): -1.3326195
• Log P: -0.9698502
• 摩尔折射率: 90.6966 cm^3
• 极化性: 33.454887 Å^3
• 极化表面积: 108.55 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: 6
• 质子供体: 1
• Log P: -2.07
• LOG S: -1.18
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 4