4-(piperidin-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]butan-1-one

• ChemBase编号: 513695
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: c1(C(=O)N2CCN(C(=O)CCCN3CCCCC3)CC2)nc[nH]n1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1n[nH]cn1)CCCN1CCCCC1
• InChI: InChI=1S/C16H26N6O2/c23-14(5-4-8-20-6-2-1-3-7-20)21-9-11-22(12-10-21)16(24)15-17-13-18-19-15/h13H,1-12H2,(H,17,18,19)
• InChIKey: JLLJVFFRHMARNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(piperidin-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]butan-1-one
• 别名: 1-[4-(1-piperidinyl)butanoyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.197461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5903087
• LogD (pH = 7.4): -2.1672401
• Log P: -1.4595063
• 摩尔折射率: 92.7989 cm^3
• 极化性: 34.374115 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.4
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5