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

• ChemBase编号: 754333
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2ON=C(C2)C)CC1)Cc1ccccc1
• Canonical SMILES: CC1=NOC(C1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H23N5O3/c1-13-11-16(27-22-13)18(25)23-9-7-15(8-10-23)17-20-21-19(26)24(17)12-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3,(H,21,26)
• InChIKey: SIMNWNKKEJSXRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4398177
• LogD (pH = 7.4): 1.4467456
• Log P: 1.4471583
• 摩尔折射率: 98.4977 cm^3
• 极化性: 37.82463 Å^3
• 极化表面积: 86.6 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: 0.64
• LOG S: -2.44
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4