4-[4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazine-1-carbonyl]morpholine

• ChemBase编号: 371346
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H22N6O3/c25-17(16-14-24(20-19-16)15-4-2-1-3-5-15)21-6-8-22(9-7-21)18(26)23-10-12-27-13-11-23/h1-5,14H,6-13H2
• InChIKey: ZWMFWAGMVLCNED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazine-1-carbonyl]morpholine
• IUPAC传统名: 4-[4-(1-phenyl-1,2,3-triazole-4-carbonyl)piperazine-1-carbonyl]morpholine
• 别名: 4-({4-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-1-piperazinyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33135116
• LogD (pH = 7.4): 0.33135128
• Log P: 0.33135128
• 摩尔折射率: 99.1424 cm^3
• 极化性: 37.576767 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.56
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 2