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

• ChemBase编号: 631493
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2c(O)cccc2)CC1)c1ccccc1
• Canonical SMILES: Oc1ccccc1CN1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-19-9-5-4-6-17(19)15-24-12-10-16(11-13-24)14-20-22-23-21(27)25(20)18-7-2-1-3-8-18/h1-9,16,26H,10-15H2,(H,23,27)
• InChIKey: SKSYCYJBRHKKLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(2-hydroxyphenyl)methyl]piperidin-4-yl}methyl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-({1-[(2-hydroxyphenyl)methyl]piperidin-4-yl}methyl)-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{[1-(2-hydroxybenzyl)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: 8.289624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.072342984
• LogD (pH = 7.4): 1.4135538
• Log P: 2.1710277
• 摩尔折射率: 104.7348 cm^3
• 极化性: 40.220776 Å^3
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.59
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 5