4-benzyl-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 695448
• 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)C1CCN(C(=O)C2OCCC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C1CCCO1
• InChI: InChI=1S/C19H24N4O3/c24-18(16-7-4-12-26-16)22-10-8-15(9-11-22)17-20-21-19(25)23(17)13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,21,25)
• InChIKey: AGPDXUCEPGJHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 极化性: 37.08242 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
• Acid pKa: 10.499121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5454391
• LogD (pH = 7.4): 1.5451236
• Log P: 1.5454432
• 摩尔折射率: 96.4121 cm^3

Provided by Chembridge

• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.84