3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)methyl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 523316
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2oc(cc2)CO)CC1)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c25-14-18-7-6-17(27-18)13-23-10-8-15(9-11-23)12-19-21-22-20(26)24(19)16-4-2-1-3-5-16/h1-7,15,25H,8-14H2,(H,22,26)
• InChIKey: JKKGLWDDXGPSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)methyl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)methyl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-[(1-{[5-(hydroxymethyl)-2-furyl]methyl}piperidin-4-yl)methyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.662187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8332011
• LogD (pH = 7.4): 0.9323146
• Log P: 1.7640716
• 摩尔折射率: 101.8382 cm^3
• 极化性: 38.95203 Å^3
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.41
• 极化表面积: 87.29 Å^2
• 可自由旋转的化学键: 6