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

• ChemBase编号: 402481
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C2COCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)C1COCC1
• InChI: InChI=1S/C19H24N4O3/c24-18(15-8-11-26-13-15)22-9-6-14(7-10-22)12-17-20-21-19(25)23(17)16-4-2-1-3-5-16/h1-5,14-15H,6-13H2,(H,21,25)
• InChIKey: OGQRAPHUQXTOGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3562131
• LogD (pH = 7.4): 1.3539394
• Log P: 1.3562423
• 摩尔折射率: 96.4082 cm^3
• 极化性: 37.068405 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.13
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4