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

• ChemBase编号: 505020
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)OCCOC)CC1)c1ccccc1
• Canonical SMILES: COCCOC(=O)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H24N4O4/c1-20-17(23)22(15-6-4-3-5-7-15)16(19-20)14-8-10-21(11-9-14)18(24)26-13-12-25-2/h3-7,14H,8-13H2,1-2H3
• InChIKey: NPYPMUKBZHKLKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 4-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• IUPAC传统名: 2-methoxyethyl 4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• 别名: 2-methoxyethyl 4-(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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.831288
• LogD (pH = 7.4): 1.831288
• Log P: 1.831288
• 摩尔折射率: 95.4012 cm^3
• 极化性: 36.67522 Å^3
• 极化表面积: 74.68 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: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.01
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6