2-{3-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 443075
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(n2cnnc2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C15H24N6O2/c16-14(22)9-19-5-1-2-12(8-19)15(23)20-6-3-13(4-7-20)21-10-17-18-11-21/h10-13H,1-9H2,(H2,16,22)
• InChIKey: BAMYLCLXKFHEPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.174011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3212647
• LogD (pH = 7.4): -2.677493
• Log P: -2.3147254
• 摩尔折射率: 87.3271 cm^3
• 极化性: 32.745464 Å^3
• 极化表面积: 97.35 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: 5
• 质子供体: 1
• Log P: -1.36
• LOG S: -1.69
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4