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

• ChemBase编号: 459000
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2nocc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1nocc1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-17(15-8-11-26-21-15)22-9-6-14(7-10-22)16-19-20-18(25)23(16)12-13-4-2-1-3-5-13/h1-5,8,11,14H,6-7,9-10,12H2,(H,20,25)
• InChIKey: XGEHRVYYQBJIGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.706377
• LogD (pH = 7.4): 1.7060616
• Log P: 1.7063811
• 摩尔折射率: 94.4129 cm^3
• 极化性: 35.16335 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: -1.43
• LOG S: -1.86
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 4