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

• ChemBase编号: 485195
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2nonc2C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1nonc1C)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C18H20N6O3/c1-12-15(22-27-21-12)17(25)23-9-7-14(8-10-23)16-19-20-18(26)24(16)11-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,20,26)
• InChIKey: KWIBGNHGMFFCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]piperidin-4-yl}-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0620474
• LogD (pH = 7.4): 1.0617316
• Log P: 1.0620512
• 摩尔折射率: 97.933 cm^3
• 极化性: 36.090775 Å^3
• 极化表面积: 103.93 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: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.49
• 极化表面积: 109.91 Å^2
• 可自由旋转的化学键: 4