1-methyl-3-[1-(oxane-4-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 731762
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C2CCOCC2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)C1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c1-22-20(26)24(17-7-3-2-4-8-17)18(21-22)16-6-5-11-23(14-16)19(25)15-9-12-27-13-10-15/h2-4,7-8,15-16H,5-6,9-14H2,1H3
• InChIKey: XXSXVOKHIUUFDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(oxane-4-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-[1-(oxane-4-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8358849
• LogD (pH = 7.4): 1.8358855
• Log P: 1.8358855
• 摩尔折射率: 101.3308 cm^3
• 极化性: 38.903816 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.16
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 3