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

• ChemBase编号: 454416
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2cc(O)ccc2)CCC1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c25-18-10-4-6-15(12-18)13-23-11-5-7-16(14-23)19-21-22-20(26)24(19)17-8-2-1-3-9-17/h1-4,6,8-10,12,16,25H,5,7,11,13-14H2,(H,22,26)
• InChIKey: KEEQGMPBNYNGJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.218034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.369371
• LogD (pH = 7.4): 3.0056505
• Log P: 3.225856
• 摩尔折射率: 100.0057 cm^3
• 极化性: 38.37877 Å^3
• 极化表面积: 68.17 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: 2
• Log P: 1.36
• LOG S: -2.34
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4