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

• ChemBase编号: 453999
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(nn(c1=O)C)C1CCN(Cc2c(c(ccc2)C)O)CC1)c1ccccc1
• Canonical SMILES: Oc1c(cccc1C)CN1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-16-7-6-8-18(20(16)27)15-25-13-11-17(12-14-25)21-23-24(2)22(28)26(21)19-9-4-3-5-10-19/h3-10,17,27H,11-15H2,1-2H3
• InChIKey: FJQBVYUJRPEAKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.65001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58652073
• LogD (pH = 7.4): 1.8680491
• Log P: 2.940617
• 摩尔折射率: 110.0976 cm^3
• 极化性: 41.98627 Å^3
• 极化表面积: 59.38 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: 1.48
• LOG S: -2.64
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 4