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

• ChemBase编号: 423802
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C(OC)CC)CC1)c1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)OC
• InChI: InChI=1S/C19H26N4O3/c1-3-16(26-2)18(24)22-11-9-14(10-12-22)13-17-20-21-19(25)23(17)15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H,21,25)
• InChIKey: ZFJACAOJEAKVMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.64

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.640213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1410336
• LogD (pH = 7.4): 2.1387599
• Log P: 2.1410627
• 摩尔折射率: 97.8838 cm^3
• 极化性: 37.78848 Å^3
• 极化表面积: 74.24 Å^2