1-{[1-(propan-2-yl)piperidin-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 453039
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: c1(C(=O)N2CCN(CC3CCN(CC3)C(C)C)CC2)nc[nH]n1
• Canonical SMILES: CC(N1CCC(CC1)CN1CCN(CC1)C(=O)c1n[nH]cn1)C
• InChI: InChI=1S/C16H28N6O/c1-13(2)21-5-3-14(4-6-21)11-20-7-9-22(10-8-20)16(23)15-17-12-18-19-15/h12-14H,3-11H2,1-2H3,(H,17,18,19)
• InChIKey: DZLVMKWWDHZQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(propan-2-yl)piperidin-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[(1-isopropylpiperidin-4-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[(1-isopropylpiperidin-4-yl)methyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.261516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.680244
• LogD (pH = 7.4): -1.9732687
• Log P: -0.9760299
• 摩尔折射率: 92.9388 cm^3
• 极化性: 34.64855 Å^3
• 极化表面积: 68.36 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: 0.07
• LOG S: -2.91
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 4