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

• ChemBase编号: 568304
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(C(=O)N2CCN(C(=O)CC3CCN(CC3)C(C)C)CC2)nc[nH]n1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1n[nH]cn1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H28N6O2/c1-13(2)21-5-3-14(4-6-21)11-15(24)22-7-9-23(10-8-22)17(25)16-18-12-19-20-16/h12-14H,3-11H2,1-2H3,(H,18,19,20)
• InChIKey: DQLBRHZDJVMWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-[(1-isopropyl-4-piperidinyl)acetyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.193357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3431084
• LogD (pH = 7.4): -1.8877522
• Log P: -1.1961774
• 摩尔折射率: 97.2423 cm^3
• 极化性: 36.20666 Å^3
• 极化表面积: 85.43 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: -0.52
• LOG S: -2.61
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4