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

• ChemBase编号: 344889
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2ccc(cc2)O)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2ccc(cc2)O)nn(c1=O)C
• InChI: InChI=1S/C18H24N4O3/c1-3-22-16(19-20(2)18(22)25)12-13-8-10-21(11-9-13)17(24)14-4-6-15(23)7-5-14/h4-7,13,23H,3,8-12H2,1-2H3
• InChIKey: MGHJWZGZBRXWIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.462156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6965617
• LogD (pH = 7.4): 1.6611786
• Log P: 1.6970325
• 摩尔折射率: 94.9316 cm^3
• 极化性: 35.671024 Å^3
• 极化表面积: 76.45 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: -0.87
• LOG S: -1.7
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4