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

• ChemBase编号: 666887
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)OCC=C)CC1)C)c1ccccc1
• Canonical SMILES: C=CCOC(=O)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H24N4O3/c1-3-13-26-19(25)22-11-9-15(10-12-22)14-17-20-21(2)18(24)23(17)16-7-5-4-6-8-16/h3-8,15H,1,9-14H2,2H3
• InChIKey: YDIRISDRJFTSQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7981148
• LogD (pH = 7.4): 2.7981148
• Log P: 2.7981148
• 摩尔折射率: 98.0955 cm^3
• 极化性: 37.543385 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.6
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6