1-[(2,2-dimethyloxan-4-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 835893
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(C(=O)N2CCN(CC3CC(OCC3)(C)C)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C15H25N5O2/c1-15(2)9-12(3-8-22-15)10-19-4-6-20(7-5-19)14(21)13-16-11-17-18-13/h11-12H,3-10H2,1-2H3,(H,16,17,18)
• InChIKey: MAMCUPZPOCTTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.363941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9487532
• LogD (pH = 7.4): -0.28515488
• Log P: -0.10802092
• 摩尔折射率: 85.8528 cm^3
• 极化性: 32.00016 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.57
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3