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

• ChemBase编号: 615198
• 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)C1CCN(Cc2cc(O)ccc2)CC1)Cc1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-19-8-4-7-17(13-19)14-24-11-9-18(10-12-24)20-22-23-21(27)25(20)15-16-5-2-1-3-6-16/h1-8,13,18,26H,9-12,14-15H2,(H,23,27)
• InChIKey: WVJBNDGBACBGHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.440174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45516962
• LogD (pH = 7.4): 2.206767
• Log P: 3.0226784
• 摩尔折射率: 104.9947 cm^3
• 极化性: 40.235012 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: 1.29
• LOG S: -2.38
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 5