prop-2-en-1-yl 3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

• ChemBase编号: 664519
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)OCC=C)CCC1)c1ccccc1
• Canonical SMILES: C=CCOC(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H22N4O3/c1-3-12-25-18(24)21-11-7-8-14(13-21)16-19-20(2)17(23)22(16)15-9-5-4-6-10-15/h3-6,9-10,14H,1,7-8,11-13H2,2H3
• InChIKey: GIEIFUMJLRSKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl 3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• IUPAC传统名: prop-2-en-1-yl 3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• 别名: allyl 3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7654207
• LogD (pH = 7.4): 2.7654207
• Log P: 2.7654207
• 摩尔折射率: 93.3664 cm^3
• 极化性: 35.707115 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.3
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5