4-benzyl-3-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 579792
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2nc(ccc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-15-6-5-9-18(22-15)20(27)25-12-10-17(11-13-25)19-23-24-21(28)26(19)14-16-7-3-2-4-8-16/h2-9,17H,10-14H2,1H3,(H,24,28)
• InChIKey: WVVLKZNLGFHXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[(6-methyl-2-pyridinyl)carbonyl]-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): 2.2554414
• LogD (pH = 7.4): 2.2552128
• Log P: 2.2555335
• 摩尔折射率: 105.4055 cm^3
• 极化性: 39.982243 Å^3
• 极化表面积: 77.9 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: 0.28
• LOG S: -3.5
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4