1-(oxolane-2-carbonyl)-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazine

• ChemBase编号: 444686
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1nnn(c1)c1ccccc1)C1CCCO1
• InChI: InChI=1S/C18H21N5O3/c24-17(15-13-23(20-19-15)14-5-2-1-3-6-14)21-8-10-22(11-9-21)18(25)16-7-4-12-26-16/h1-3,5-6,13,16H,4,7-12H2
• InChIKey: BXXJRIPVVHTNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(oxolane-2-carbonyl)-4-(1-phenyl-1,2,3-triazole-4-carbonyl)piperazine
• 别名: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(tetrahydro-2-furanylcarbonyl)piperazine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.929195
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8796773
• LogD (pH = 7.4): 0.87967736
• Log P: 0.87967736
• 摩尔折射率: 95.3375 cm^3
• 极化性: 36.42483 Å^3
• 极化表面积: 80.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -1.01
• LOG S: -2.24
• 极化表面积: 80.56 Å^2